1-phenyl-3-ethyl Thiourea

Property	Value
InChI2D key string chemrof:inchi2d_key_string	OROCFDLTBPBLFS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
IUPAC name chemrof:IUPAC_name	1-phenyl-3-ethyl Thiourea
Molecular formula chemrof:molecular_formula	C9H12N2S
Molecular mass chemrof:molecular_mass	180.276
Monoisotopic mass chemrof:monoisotopic_mass	180.072119
SMILES string chemrof:smiles_string	CCNC(=S)Nc1ccccc1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=2741-06-2	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.163.264	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID2062618	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=52739	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q657A7HR2Z	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J113.641K	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/2063659	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q81990148	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
aff85107-2023-4d35-a9b1-61eb937284f7	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
0bbbd4b0-35e1-42d2-84f3-56fa17fc0f97	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
c6889846-d313-40b3-a35a-44be8d36d0b0	Environmental → Air → Indoor	EF 3.1	kg	2
d89a12dc-8028-48ed-a339-8c32a6b46da6	Environmental → Air → Long-term	EF 3.1	kg	0
c8366d19-d5b8-4a19-bbdd-ec48642766be	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
280fb0dd-4998-4585-9a05-206c16f80713	Environmental → Air → Unknown	EF 3.1	kg	2
8ae72c93-0c09-453d-87b4-fe38706771be	Environmental → Ground → Agricultural	EF 3.1	kg	2
5de24880-e069-4d30-a312-7a3eae91b0f7	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
07a1dfd4-1972-4988-93b2-f31a0a620583	Environmental → Ground → Unknown	EF 3.1	kg	2
2fa40be0-3597-41b5-80e6-1d1abe6ae08f	Environmental → Water → Long-term	EF 3.1	kg	0
ee514471-2cca-4eb5-a089-7d5d812c5c50	Environmental → Water → Ocean	EF 3.1	kg	2
81019a8b-1f5d-485c-a9cf-9e8177e22ae5	Environmental → Water → Surface water	EF 3.1	kg	2
d2a10b4c-aacc-4c26-882b-eabb2926ad14	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-2d0012f134196c9c",
  "prefLabel": [
    {
      "@value": "1-phenyl-3-ethyl Thiourea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H12N2S"
      ],
      "attested_by": {
        "C9H12N2S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:2063659"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OROCFDLTBPBLFS-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OROCFDLTBPBLFS-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:2063659"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCNC(=S)Nc1ccccc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-phenyl-3-ethyl Thiourea"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "CCNC(=S)Nc1ccccc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-phenyl-3-ethyl Thiourea"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-phenyl-3-ethyl Thiourea"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-phenyl-3-ethyl Thiourea"
        ]
      },
      "attested_by": {
        "1-phenyl-3-ethyl Thiourea": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        180.276
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)NC1=CC=CC=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "180.276": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        180.072119
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)NC1=CC=CC=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCNC(=S)Nc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "180.072119": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J113.641K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.163.264",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2741-06-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2741-06-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2062618",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=52739",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q657A7HR2Z",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/2063659",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2741-06-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81990148",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2063659;CAS:2741-06-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2741-06-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07a1dfd4-1972-4988-93b2-f31a0a620583",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "2741-06-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2741-06-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2741-06-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "635-368-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=635-368-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

1-phenyl-3-ethyl Thiourea

Identity

Structure

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard