1-ethyl-1H-imidazo[4,5-c]pyridine-2-thiol

• ChemBase ID: 243051
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(nc2c(n1CC)ccnc2)S
• Canonical SMILES: CCn1c(S)nc2c1ccnc2
• InChI: InChI=1S/C8H9N3S/c1-2-11-7-3-4-9-5-6(7)10-8(11)12/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: XFIYCQYYUBNAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazo[4,5-c]pyridine-2-thiol
• IUPAC Traditional name: 1-ethylimidazo[4,5-c]pyridine-2-thiol
• Synonyms: 1-ethyl-1H-imidazo[4,5-c]pyridine-2-thiol

Database IDs

• MDL Number: MFCD21841423
• PubChem SID: 164298961
• PubChem CID: 71757149

CALCULATED PROPERTIES

• Acid pKa: 8.038345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3984535
• LogD (pH = 7.4): 1.3136066
• Log P: 1.3997728
• Molar Refractivity: 49.94 cm^3
• Polarizability: 20.43269 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%