4-nitro-2-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)phenolate

Systemtic Name: 4-nitro-2-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)phenolate Openeye Name: 4-nitro-2-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)phenolate CAS Name: 4-nitro-2-[(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylthio)methyl]phenolate IUPAC Name: 4-nitro-2-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)phenolate Traditional Name: 4-nitro-2-[(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylthio)methyl]phenolate Formula: C11H13N3O3S MolecularWeight: 267.30422

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Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=[NH+]C1)SCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

C1CNC(=[NH+]C1)SCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C11H13N3O3S/c15-10-3-2-9(14(16)17)6-8(10)7-18-11-12-4-1-5-13-11/h2-3,6,15H,1,4-5,7H2,(H,12,13)