305213 <common-name>2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one</common-name> <description>2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C17H13F3N2OS and an average molecular weight of 350.40 g/mol.</description> <cas>120354-29-2</cas> <pubchem-id>3078211</pubchem-id> <chemical-formula>C17H13F3N2OS</chemical-formula> <weight>350.4</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">2026-08-28T22:45:51Z</created-at> <updated-at type="dateTime">2026-08-28T22:45:51Z</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>C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)C(F)(F)F</moldb-smiles> <moldb-formula>C17H13F3N2OS</moldb-formula> <moldb-inchi>InChI=1S/C17H13F3N2OS/c18-17(19,20)10-5-3-4-9(8-10)14-21-15(23)13-11-6-1-2-7-12(11)24-16(13)22-14/h3-5,8H,1-2,6-7H2,(H,21,22,23)</moldb-inchi> <moldb-inchikey>PQECOCLDYWHRFY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">350.0700687</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.5</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>CHEM301106</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>2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one</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>Trifluoromethylbenzenes</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0256317</sync-id> <structure-inchikey>PQECOCLDYWHRFY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000000002000000000002000000000000008000000000000000000000220000000000040042000000000001000000000000000000001000000000000010000000000000000000020000010000000000000008002000002000000004000000000000000100010000000020000000000000000040000000801000000000000800000200010000000800000000000000000000000080000000000000000000000000000080100000040020000060000000000000000200000000000000000000040000000000000000800000000000000204200000000000000004000000001000040000000000000800000000000008000000040000000</structure-fingerprint> 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