5-chloranyl-2-(3-methylbutanoylcarbamothioylamino)benzoic acid

Systemtic Name: 5-chloranyl-2-(3-methylbutanoylcarbamothioylamino)benzoic acid Openeye Name: 5-chloro-2-(3-methylbutanoylcarbamothioylamino)benzoic acid CAS Name: 5-chloro-2-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-chloro-2-(3-methylbutanoylcarbamothioylamino)benzoic acid Traditional Name: 5-chloro-2-(isovalerylthiocarbamoylamino)benzoic acid Formula: C13H15ClN2O3S MolecularWeight: 314.7878

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(=S)NC1=C(C=C(C=C1)Cl)C(=O)O

Isomeric SMILES

CC(C)CC(=O)NC(=S)NC1=C(C=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C13H15ClN2O3S/c1-7(2)5-11(17)16-13(20)15-10-4-3-8(14)6-9(10)12(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)