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

Systemtic Name: 3,5-bis(chloranyl)-2-(3-methylbutanoylcarbamothioylamino)benzoic acid Openeye Name: 3,5-dichloro-2-(3-methylbutanoylcarbamothioylamino)benzoic acid CAS Name: 3,5-dichloro-2-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dichloro-2-(3-methylbutanoylcarbamothioylamino)benzoic acid Traditional Name: 3,5-dichloro-2-(isovalerylthiocarbamoylamino)benzoic acid Formula: C13H14Cl2N2O3S MolecularWeight: 349.23286

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(=S)NC1=C(C=C(C=C1C(=O)O)Cl)Cl

Isomeric SMILES

CC(C)CC(=O)NC(=S)NC1=C(C=C(C=C1C(=O)O)Cl)Cl

InChI

InChI=1S/C13H14Cl2N2O3S/c1-6(2)3-10(18)16-13(21)17-11-8(12(19)20)4-7(14)5-9(11)15/h4-6H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)