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

Systemtic Name: phenethyl 4-[[(3-nitrophenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[(3-nitrobenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[(3-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[(3-nitrobenzoyl)amino]thiocarbamoylamino]butyric acid phenethyl ester Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S/c25-17(9-10-18(26)30-12-11-14-5-2-1-3-6-14)21-20(31)23-22-19(27)15-7-4-8-16(13-15)24(28)29/h1-8,13H,9-12H2,(H,22,27)(H2,21,23,25,31)