4-[2-(2,5-dimethylpyrrol-1-yl)ethylcarbamothioylamino]benzoic acid

Systemtic Name: 4-[2-(2,5-dimethylpyrrol-1-yl)ethylcarbamothioylamino]benzoic acid Openeye Name: 4-[2-(2,5-dimethylpyrrol-1-yl)ethylcarbamothioylamino]benzoic acid CAS Name: 4-[[[2-(2,5-dimethyl-1-pyrrolyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[2-(2,5-dimethylpyrrol-1-yl)ethylcarbamothioylamino]benzoic acid Traditional Name: 4-[2-(2,5-dimethylpyrrol-1-yl)ethylthiocarbamoylamino]benzoic acid Formula: C16H19N3O2S MolecularWeight: 317.40596

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(N1CCNC(=S)NC2=CC=C(C=C2)C(=O)O)C

Isomeric SMILES

CC1=CC=C(N1CCNC(=S)NC2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C16H19N3O2S/c1-11-3-4-12(2)19(11)10-9-17-16(22)18-14-7-5-13(6-8-14)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21)(H2,17,18,22)