methyl 3-[[4-(butanoylamino)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[4-(butanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(butanoylamino)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[4-(1-oxobutylamino)anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(butanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(4-butyramidophenyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H21N3O4S MolecularWeight: 399.46344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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