2-(hexanoylcarbamothioylamino)-4-nitro-phenolate

Systemtic Name: 2-(hexanoylcarbamothioylamino)-4-nitro-phenolate Openeye Name: 2-(hexanoylcarbamothioylamino)-4-nitro-phenolate CAS Name: 4-nitro-2-[[(1-oxohexylamino)-sulfanylidenemethyl]amino]phenolate IUPAC Name: 2-(hexanoylcarbamothioylamino)-4-nitrophenolate Traditional Name: 2-(caproylthiocarbamoylamino)-4-nitro-phenolate Formula: C13H16N3O4S- MolecularWeight: 310.34884

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O4S/c1-2-3-4-5-12(18)15-13(21)14-10-8-9(16(19)20)6-7-11(10)17/h6-8,17H,2-5H2,1H3,(H2,14,15,18,21)/p-1