methyl 6-[[2-cyanoethyl-[3-(trifluoromethyl)phenyl]carbamothioyl]amino]hexanoate

Systemtic Name: methyl 6-[[2-cyanoethyl-[3-(trifluoromethyl)phenyl]carbamothioyl]amino]hexanoate Openeye Name: methyl 6-[[2-cyanoethyl-[3-(trifluoromethyl)phenyl]carbamothioyl]amino]hexanoate CAS Name: 6-[[[N-(2-cyanoethyl)-3-(trifluoromethyl)anilino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[2-cyanoethyl-[3-(trifluoromethyl)phenyl]carbamothioyl]amino]hexanoate Traditional Name: 6-[[2-cyanoethyl-[3-(trifluoromethyl)phenyl]thiocarbamoyl]amino]hexanoic acid methyl ester Formula: C18H22F3N3O2S MolecularWeight: 401.44639

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N(CCC#N)C1=CC=CC(=C1)C(F)(F)F

Isomeric SMILES

COC(=O)CCCCCNC(=S)N(CCC#N)C1=CC=CC(=C1)C(F)(F)F

InChI

InChI=1S/C18H22F3N3O2S/c1-26-16(25)9-3-2-4-11-23-17(27)24(12-6-10-22)15-8-5-7-14(13-15)18(19,20)21/h5,7-8,13H,2-4,6,9,11-12H2,1H3,(H,23,27)