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

Systemtic Name: methyl 4-[[[4-(2-methylpropanoylamino)phenyl]carbonylamino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate CAS Name: 4-[[[[[[4-[(2-methyl-1-oxopropyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[[4-(isobutyrylamino)benzoyl]amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5S/c1-12(2)17(26)22-16-10-8-14(9-11-16)19(28)24-25-21(31)23-18(27)13-4-6-15(7-5-13)20(29)30-3/h4-12H,1-3H3,(H,22,26)(H,24,28)(H2,23,25,27,31)