2-[[(4-butylphenyl)carbamothioylamino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[[(4-butylphenyl)carbamothioylamino]methyl]-4-nitro-phenolate Openeye Name: 2-[[(4-butylphenyl)carbamothioylamino]methyl]-4-nitro-phenolate CAS Name: 2-[[[(4-butylanilino)-sulfanylidenemethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[(4-butylphenyl)carbamothioylamino]methyl]-4-nitrophenolate Traditional Name: 2-[[(4-butylphenyl)thiocarbamoylamino]methyl]-4-nitro-phenolate Formula: C18H20N3O3S- MolecularWeight: 358.4347

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=S)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C18H21N3O3S/c1-2-3-4-13-5-7-15(8-6-13)20-18(25)19-12-14-11-16(21(23)24)9-10-17(14)22/h5-11,22H,2-4,12H2,1H3,(H2,19,20,25)/p-1