4-(pyridin-2-yl)pyrimidine-2-thiol

• ChemBase ID: 123147
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: n1c(nccc1c1ncccc1)S
• Canonical SMILES: Sc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C9H7N3S/c13-9-11-6-4-8(12-9)7-3-1-2-5-10-7/h1-6H,(H,11,12,13)
• InChIKey: UPVNBRCSYKXAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(pyridin-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(pyridin-2-yl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217500
• PubChem CID: 5324403

CALCULATED PROPERTIES

• Acid pKa: 9.346115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0220156
• LogD (pH = 7.4): 2.018266
• Log P: 2.0229824
• Molar Refractivity: 52.9134 cm^3
• Polarizability: 21.694185 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true