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

Systemtic Name: 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C25H25N3O3S2 MolecularWeight: 479.6143

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H25N3O3S2/c1-3-22(23(29)26-18-13-9-17(10-14-18)24(30)31)33-21-6-4-5-20(15-21)28-25(32)27-19-11-7-16(2)8-12-19/h4-15,22H,3H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)