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

Systemtic Name: methyl 4-[[(3-nitrophenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[(3-nitrobenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[(3-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[(3-nitrobenzoyl)amino]thiocarbamoylamino]butyric acid methyl ester Formula: C13H14N4O6S MolecularWeight: 354.33846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H14N4O6S/c1-23-11(19)6-5-10(18)14-13(24)16-15-12(20)8-3-2-4-9(7-8)17(21)22/h2-4,7H,5-6H2,1H3,(H,15,20)(H2,14,16,18,24)