methyl 6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]hexanoate Openeye Name: methyl 6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]hexanoate CAS Name: 6-[[[2-(1-pyrazolyl)-5-(trifluoromethyl)anilino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]hexanoate Traditional Name: 6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]thiocarbamoylamino]hexanoic acid methyl ester Formula: C18H21F3N4O2S MolecularWeight: 414.44515

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)NC1=C(C=CC(=C1)C(F)(F)F)N2C=CC=N2

Isomeric SMILES

COC(=O)CCCCCNC(=S)NC1=C(C=CC(=C1)C(F)(F)F)N2C=CC=N2

InChI

InChI=1S/C18H21F3N4O2S/c1-27-16(26)6-3-2-4-9-22-17(28)24-14-12-13(18(19,20)21)7-8-15(14)25-11-5-10-23-25/h5,7-8,10-12H,2-4,6,9H2,1H3,(H2,22,24,28)