3-[(3,5-dinitrophenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[(3,5-dinitrophenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(3,5-dinitrobenzoyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(3,5-dinitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(3,5-dinitrobenzoyl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(3,5-dinitrobenzoyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C16H12N4O7S MolecularWeight: 404.35408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H12N4O7S/c1-8-2-3-9(15(22)23)6-13(8)17-16(28)18-14(21)10-4-11(19(24)25)7-12(5-10)20(26)27/h2-7H,1H3,(H,22,23)(H2,17,18,21,28)