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

Systemtic Name: methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[4-[(3-methyl-1-oxobutyl)amino]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[4-(isovalerylamino)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O4S/c1-13(2)11-18(25)22-16-7-9-17(10-8-16)23-21(29)24-19(26)14-5-4-6-15(12-14)20(27)28-3/h4-10,12-13H,11H2,1-3H3,(H,22,25)(H2,23,24,26,29)