4,6-diamino-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 249284
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: c1(c(nc(cc1N)N)S)C#N
• Canonical SMILES: N#Cc1c(N)cc(nc1S)N
• InChI: InChI=1S/C6H6N4S/c7-2-3-4(8)1-5(9)10-6(3)11/h1H,(H5,8,9,10,11)
• InChIKey: IHOGZCFZHKXKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-diamino-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 4,6-diamino-2-mercaptonicotinonitrile

Database IDs

• MDL Number: MFCD00854583
• PubChem SID: 164305194
• PubChem CID: 4962247

CALCULATED PROPERTIES

• Acid pKa: 7.0945745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22236748
• LogD (pH = 7.4): -0.21527413
• Log P: 0.2359399
• Molar Refractivity: 47.6603 cm^3
• Polarizability: 16.61862 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%