2-[[(4-methoxy-4-oxidanylidene-butyl)carbamothioylamino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[[(4-methoxy-4-oxidanylidene-butyl)carbamothioylamino]methyl]-4-nitro-phenolate Openeye Name: 2-[[(4-methoxy-4-oxo-butyl)carbamothioylamino]methyl]-4-nitro-phenolate CAS Name: 2-[[[[(4-methoxy-4-oxobutyl)amino]-sulfanylidenemethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[(4-methoxy-4-oxobutyl)carbamothioylamino]methyl]-4-nitrophenolate Traditional Name: 2-[[(4-keto-4-methoxy-butyl)thiocarbamoylamino]methyl]-4-nitro-phenolate Formula: C13H16N3O5S- MolecularWeight: 326.34824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NCC1=C(C=CC(=C1)[N+](=O)[O-])[O-]

Isomeric SMILES

COC(=O)CCCNC(=S)NCC1=C(C=CC(=C1)[N+](=O)[O-])[O-]

InChI

InChI=1S/C13H17N3O5S/c1-21-12(18)3-2-6-14-13(22)15-8-9-7-10(16(19)20)4-5-11(9)17/h4-5,7,17H,2-3,6,8H2,1H3,(H2,14,15,22)/p-1