4-chloranyl-3-(pentanoylcarbamothioylamino)benzoic acid

Systemtic Name: 4-chloranyl-3-(pentanoylcarbamothioylamino)benzoic acid Openeye Name: 4-chloro-3-(pentanoylcarbamothioylamino)benzoic acid CAS Name: 4-chloro-3-[[(1-oxopentylamino)-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-(pentanoylcarbamothioylamino)benzoic acid Traditional Name: 4-chloro-3-(valerylthiocarbamoylamino)benzoic acid Formula: C13H15ClN2O3S MolecularWeight: 314.7878

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-10-7-8(12(18)19)5-6-9(10)14/h5-7H,2-4H2,1H3,(H,18,19)(H2,15,16,17,20)