4-(pyridin-3-yl)-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 59602
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: n1c(=S)[nH]ccc1c1cnccc1
• Canonical SMILES: S=c1[nH]ccc(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)-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4-(pyridin-3-yl)-1H-pyrimidine-2-thione
• Synonyms: 4-Pyridin-3-ylpyrimidine-2(1H)-thione

Database IDs

• MDL Number: MFCD11558236
• PubChem SID: 162064365
• PubChem CID: 2824274

CALCULATED PROPERTIES

• Acid pKa: 9.52629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.908091
• LogD (pH = 7.4): 0.9353712
• Log P: 0.938646
• Molar Refractivity: 55.6553 cm^3
• Polarizability: 21.136675 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false