5-(pyridin-3-yl)-1H-imidazole-2-thiol

• ChemBase ID: 172679
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c1cncc(c1)c1cnc([nH]1)S
• Canonical SMILES: Sc1ncc([nH]1)c1cccnc1
• InChI: InChI=1S/C8H7N3S/c12-8-10-5-7(11-8)6-2-1-3-9-4-6/h1-5H,(H2,10,11,12)
• InChIKey: HIXVFTDHZZYSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(pyridin-3-yl)-3H-imidazole-2-thiol
• Synonyms: 1,3-Dihydro-4-(3-pyridinyl)-2H-imidazole-2-thione; 3-(2-Mercapto-1H-imidazol-4-yl)pyridine

Database IDs

• CAS Number: 93103-29-8
• PubChem SID: 164228589
• PubChem CID: 3022084

CALCULATED PROPERTIES

• Acid pKa: 7.8574443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8415095
• LogD (pH = 7.4): 0.8552916
• Log P: 0.981787
• Molar Refractivity: 49.3527 cm^3
• Polarizability: 20.266708 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid