104690 <common-name>S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea</common-name> <description>S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea is an organic compound with the formula C10H11F3N2S and an average molecular weight of 248.27 g/mol. S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. In terms of biological activity, it is recorded as an inhibitor of the protein target Nitric oxide synthase 1 (NOS1).</description> <cas>163490-40-2</cas> <pubchem-id>3311</pubchem-id> <chemical-formula>C10H11F3N2S</chemical-formula> <weight nil="true"/> <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">2026-04-05T11:48:54Z</created-at> <updated-at type="dateTime">2026-04-13T22:05:46Z</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>DB02991</drugbank-id> <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>CCSC(N)=N/C1=CC=C(C=C1)C(F)(F)F</moldb-smiles> <moldb-formula>C10H11F3N2S</moldb-formula> <moldb-inchi>InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)</moldb-inchi> <moldb-inchikey>LCMOXIFARISMOH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.27</moldb-average-mass> <moldb-mono-mass type="decimal">248.059504</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM100583</chemdb-id> <dsstox-id>DTXSID00167602</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00069500</susdat-id> <iupac nil="true"/> <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">30</paper-count> <sync-id>CED0026995</sync-id> <structure-inchikey>LCMOXIFARISMOH-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000002800000800000500000000200000000000000000000002000000000000000000000100000000000000000000000000000000000000000000000000000000000000040000000000000000000004000000000000000000014000000000000000200000000200000000000000000000000000000000000040000000000000000080000000009000000008000000000000080000000000000000000000000000080000000040000000040000000000000000000000000000000000000004000000000000400000000000000000000200000000000000000000000002000040000000000000800000000000000000000000000000</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�B������� ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:41:36Z</structure-indexed-at> </compound>