4-[[N-(4-methylphenyl)sulfonyl-C-phenyl-carbonimidoyl]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[N-(4-methylphenyl)sulfonyl-C-phenyl-carbonimidoyl]carbamothioylamino]benzoic acid Openeye Name: 4-[[C-phenyl-N-(p-tolylsulfonyl)carbonimidoyl]carbamothioylamino]benzoic acid CAS Name: 4-[[[[(4-methylphenyl)sulfonylimino-phenylmethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]carbamothioylamino]benzoic acid Traditional Name: 4-[(C-phenyl-N-tosyl-carbonimidoyl)thiocarbamoylamino]benzoic acid Formula: C22H19N3O4S2 MolecularWeight: 453.53396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O4S2/c1-15-7-13-19(14-8-15)31(28,29)25-20(16-5-3-2-4-6-16)24-22(30)23-18-11-9-17(10-12-18)21(26)27/h2-14H,1H3,(H,26,27)(H2,23,24,25,30)