4-methyl-3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-methyl-3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-methyl-3-[2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-methyl-3-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-methyl-3-[2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C26H27N3O3S2 MolecularWeight: 493.64088

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=S)NC3=CC=C(C=C3)C

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=S)NC3=CC=C(C=C3)C

InChI

InChI=1S/C26H27N3O3S2/c1-4-23(24(30)29-22-14-18(25(31)32)11-10-17(22)3)34-21-7-5-6-20(15-21)28-26(33)27-19-12-8-16(2)9-13-19/h5-15,23H,4H2,1-3H3,(H,29,30)(H,31,32)(H2,27,28,33)