1-(pyridin-2-ylmethyl)-1H-imidazole-2-thiol

• ChemBase ID: 273927
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c1(n(ccn1)Cc1ncccc1)S
• Canonical SMILES: Sc1nccn1Cc1ccccn1
• InChI: InChI=1S/C9H9N3S/c13-9-11-5-6-12(9)7-8-3-1-2-4-10-8/h1-6H,7H2,(H,11,13)
• InChIKey: RFUCFMSXWUCZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)imidazole-2-thiol
• Synonyms: 1-(pyridin-2-ylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11201072
• PubChem SID: 164329837
• PubChem CID: 10607740

CALCULATED PROPERTIES

• Acid pKa: 7.753345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1317337
• LogD (pH = 7.4): 1.2862033
• Log P: 1.4441817
• Molar Refractivity: 53.3261 cm^3
• Polarizability: 20.659721 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%