methyl 5-(phenylmethyl)-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 5-(phenylmethyl)-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[sulfanylidene-[4-(trifluoromethyl)anilino]methyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-(trifluoromethyl)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H17F3N2O2S2 MolecularWeight: 450.49709

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H17F3N2O2S2/c1-28-19(27)17-12-16(11-13-5-3-2-4-6-13)30-18(17)26-20(29)25-15-9-7-14(8-10-15)21(22,23)24/h2-10,12H,11H2,1H3,(H2,25,26,29)