300641 <common-name>4-[(2-phenoxyacetyl)carbamothioylamino]benzoic acid</common-name> <description>4-[(2-phenoxyacetyl)carbamothioylamino]benzoic acid belongs to the n-phenylthioureas, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C16H14N2O4S and an average molecular weight of 330.40 g/mol. This compound is further classified as part of the benzenoids superclass.</description> <cas>87998-76-3</cas> <pubchem-id>4351997</pubchem-id> <chemical-formula>C16H14N2O4S</chemical-formula> <weight>330.4</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-28T17:31:05Z</created-at> <updated-at type="dateTime">2026-08-28T17:31:05Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C1=CC=C(C=C1)OCC(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O</moldb-smiles> <moldb-formula>C16H14N2O4S</moldb-formula> <moldb-inchi>InChI=1S/C16H14N2O4S/c19-14(10-22-13-4-2-1-3-5-13)18-16(23)17-12-8-6-11(7-9-12)15(20)21/h1-9H,10H2,(H,20,21)(H2,17,18,19,23)</moldb-inchi> <moldb-inchikey>QDIPIERKIDIUFF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">330.0674281</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM296534</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>4-[(2-phenoxyacetyl)carbamothioylamino]benzoic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>N-phenylthioureas</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0251903</sync-id> <structure-inchikey>QDIPIERKIDIUFF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000800042a20000000000000000000180000000000000000000000000000000200000000000000004000000000000000080000000000000000000000000200000000000000000000020000000000100000000000000000000000000010000000010000000000000000000000000000000000000000000000200000000000400800000010000200080000000000100000000000000000000000000000000000000000000084000000000000800080000000000000000000000000000000000000000000000000000000000004000000000000200000000000000008000000000004040010000000400000000008000000000080000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€��@h�������@h�������@h�������@(������@h�������@h��������(�������`�������(�������(�������h��������(�������(�������h�������@(������@h�������@h�������@(������@h�������@h��������(�������(�������h���������h���h���h���h���h��� ������� (�� � ��(�� � ��h���h���h���h���h��� ��(��� ��h���h�B����������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:10:37Z</structure-indexed-at> </compound>