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

Systemtic Name: methyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(4-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(4-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=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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