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

Systemtic Name: 3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylethanoylamino]benzoic acid Openeye Name: 3-[[2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid CAS Name: 3-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoic acid Traditional Name: 3-[[2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]acetyl]amino]benzoic acid Formula: C23H21N3O3S2 MolecularWeight: 451.56114

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H21N3O3S2/c1-15-8-10-17(11-9-15)25-23(30)26-19-6-3-7-20(13-19)31-14-21(27)24-18-5-2-4-16(12-18)22(28)29/h2-13H,14H2,1H3,(H,24,27)(H,28,29)(H2,25,26,30)