4-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[(2,5-dimethylanilino)-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(2,5-dimethylphenyl)thiocarbamoylamino]methyl]benzoic acid Formula: C17H18N2O2S MolecularWeight: 314.40202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=S)NCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=S)NCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C17H18N2O2S/c1-11-3-4-12(2)15(9-11)19-17(22)18-10-13-5-7-14(8-6-13)16(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)