methyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(3-nitrophenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C12H13N3O5S MolecularWeight: 311.31372

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NC(=S)NC1=CC(=CC=C1)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCC(=O)NC(=S)NC1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O5S/c1-20-11(17)6-5-10(16)14-12(21)13-8-3-2-4-9(7-8)15(18)19/h2-4,7H,5-6H2,1H3,(H2,13,14,16,21)