methyl 3-[[4-(2-methylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[4-(2-methylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(2-methylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[4-[(2-methyl-1-oxopropyl)amino]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2-methylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[4-(isobutyrylamino)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

CC(C)C(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

InChI

InChI=1S/C20H21N3O4S/c1-12(2)17(24)21-15-7-9-16(10-8-15)22-20(28)23-18(25)13-5-4-6-14(11-13)19(26)27-3/h4-12H,1-3H3,(H,21,24)(H2,22,23,25,28)