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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)C

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)C

InChI

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