4-[[(4-bromophenyl)methyl-[(3-methylsulfanylphenyl)carbamothioyl]amino]methyl]benzoic acid

Systemtic Name: 4-[[(4-bromophenyl)methyl-[(3-methylsulfanylphenyl)carbamothioyl]amino]methyl]benzoic acid Openeye Name: 4-[[(4-bromophenyl)methyl-[(3-methylsulfanylphenyl)carbamothioyl]amino]methyl]benzoic acid CAS Name: 4-[[(4-bromophenyl)methyl-[[3-(methylthio)anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(4-bromophenyl)methyl-[(3-methylsulfanylphenyl)carbamothioyl]amino]methyl]benzoic acid Traditional Name: 4-[[(4-bromobenzyl)-[[3-(methylthio)phenyl]thiocarbamoyl]amino]methyl]benzoic acid Formula: C23H21BrN2O2S2 MolecularWeight: 501.45904

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=S)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)Br

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=S)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)Br

InChI

InChI=1S/C23H21BrN2O2S2/c1-30-21-4-2-3-20(13-21)25-23(29)26(15-17-7-11-19(24)12-8-17)14-16-5-9-18(10-6-16)22(27)28/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28)