3-aminopyridine-2-thiol

• ChemBase ID: 258030
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1(ncccc1N)S
• Canonical SMILES: Nc1cccnc1S
• InChI: InChI=1S/C5H6N2S/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)
• InChIKey: ADMMJKIQWOJMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-2-thiol
• IUPAC Traditional name: 3-aminopyridine-2-thiol
• Synonyms: 3-aminopyridine-2-thiol

Database IDs

• MDL Number: MFCD09757485
• PubChem SID: 164313940
• PubChem CID: 5463181

CALCULATED PROPERTIES

• Acid pKa: 7.8426576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6124095
• LogD (pH = 7.4): 0.4863316
• Log P: 0.6143122
• Molar Refractivity: 36.9248 cm^3
• Polarizability: 13.625361 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.161

Product Information

• Purity: 95%