3-amino-1,2-dihydropyridine-2-thione

• ChemBase ID: 294074
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: S=c1c(N)ccc[nH]1
• Canonical SMILES: S=c1[nH]cccc1N
• 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-amino-1,2-dihydropyridine-2-thione
• IUPAC Traditional name: 3-amino-1H-pyridine-2-thione
• Synonyms: 3-Aminopyridine-2(1H)-thione

Database IDs

• CAS Number: 38240-21-0
• MDL Number: MFCD09757485
• PubChem SID: 180679605
• PubChem CID: 5463181

CALCULATED PROPERTIES

• Acid pKa: 10.545832
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.021620516
• LogD (pH = 7.4): 0.022437401
• Log P: 0.022726227
• Molar Refractivity: 39.6611 cm^3
• Polarizability: 14.448953 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%