3-methyl-2-[(4-nitrophenyl)carbonylcarbamothioylamino]butanoic acid

Systemtic Name: 3-methyl-2-[(4-nitrophenyl)carbonylcarbamothioylamino]butanoic acid Openeye Name: 3-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]butanoic acid CAS Name: 3-methyl-2-[[[[(4-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]butanoic acid IUPAC Name: 3-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]butanoic acid Traditional Name: 3-methyl-2-[(4-nitrobenzoyl)thiocarbamoylamino]butyric acid Formula: C13H15N3O5S MolecularWeight: 325.3403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=S)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(C(=O)O)NC(=S)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O5S/c1-7(2)10(12(18)19)14-13(22)15-11(17)8-3-5-9(6-4-8)16(20)21/h3-7,10H,1-2H3,(H,18,19)(H2,14,15,17,22)