methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]butanoate Openeye Name: methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]butanoate CAS Name: 4-[[[2-(1-pyrazolyl)-5-(trifluoromethyl)anilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]thiocarbamoylamino]butyric acid methyl ester Formula: C16H17F3N4O2S MolecularWeight: 386.39199

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17F3N4O2S/c1-25-14(24)4-2-7-20-15(26)22-12-10-11(16(17,18)19)5-6-13(12)23-9-3-8-21-23/h3,5-6,8-10H,2,4,7H2,1H3,(H2,20,22,26)