3-cyano-2-{[(dimethylamino)methylidene]amino}-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate

• ChemBase ID: 79086
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: [n+]1(c(c(nc(c1)CSc1ccc(cc1)C)C#N)/N=C/N(C)C)[O-]
• Canonical SMILES: N#Cc1nc(CSc2ccc(cc2)C)c[n+](c1/N=C/N(C)C)[O-]
• InChI: InChI=1S/C16H17N5OS/c1-12-4-6-14(7-5-12)23-10-13-9-21(22)16(15(8-17)19-13)18-11-20(2)3/h4-7,9,11H,10H2,1-3H3
• InChIKey: AZWWVEPAGZKABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2-{[(dimethylamino)methylidene]amino}-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate
• IUPAC Traditional name: 3-cyano-2-{[(dimethylamino)methylidene]amino}-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate
• Synonyms: 3-cyano-2-{[(dimethylamino)methylene]amino}-5-{[(4-methylphenyl)thio]methyl}pyrazin-1-ium-1-olate

Database IDs

• MDL Number: MFCD01569904
• PubChem SID: 162043849
• PubChem CID: 2774678

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.040783
• LogD (pH = 7.4): 1.3628471
• Log P: 1.369096
• Molar Refractivity: 94.8976 cm^3
• Polarizability: 34.46604 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true