2-amino-6-sulfanylpyridine-3,5-dicarbonitrile

• ChemBase ID: 244886
• Molecular Formular: C7H4N4S
• Molecular Mass: 176.19846
• Monoisotopic Mass: 176.01566715
• SMILES: n1c(c(cc(c1N)C#N)C#N)S
• Canonical SMILES: N#Cc1cc(C#N)c(nc1N)S
• InChI: InChI=1S/C7H4N4S/c8-2-4-1-5(3-9)7(12)11-6(4)10/h1H,(H3,10,11,12)
• InChIKey: AOLHMHYTLZBBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-sulfanylpyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-6-sulfanylpyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-6-mercaptopyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00462248
• PubChem SID: 164300796
• PubChem CID: 683189

CALCULATED PROPERTIES

• Acid pKa: 6.521345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8830138
• LogD (pH = 7.4): 0.096735954
• Log P: 0.92096204
• Molar Refractivity: 48.6815 cm^3
• Polarizability: 17.318592 Å^3
• Polar Surface Area: 86.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%