4-(pyridin-3-yl)pyrimidine-2-thiol

• ChemBase ID: 123148
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: n1c(nccc1c1cnccc1)S
• Canonical SMILES: Sc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C9H7N3S/c13-9-11-5-3-8(12-9)7-2-1-4-10-6-7/h1-6H,(H,11,12,13)
• InChIKey: CGQNGCGHBQHWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(pyridin-3-yl)pyrimidine-2-thiol
• Synonyms: 4-(pyridin-3-yl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217501
• PubChem CID: 2824274

CALCULATED PROPERTIES

• Acid pKa: 9.3050375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6151618
• LogD (pH = 7.4): 1.6316789
• Log P: 1.6371319
• Molar Refractivity: 53.2854 cm^3
• Polarizability: 21.68896 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true