6-(pyridin-4-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 114342
• Molecular Formular: C9H7N3OS
• Molecular Mass: 205.23638
• Monoisotopic Mass: 205.03098286
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1ccncc1
• Canonical SMILES: O=c1cc([nH]c(=S)[nH]1)c1ccncc1
• InChI: InChI=1S/C9H7N3OS/c13-8-5-7(11-9(14)12-8)6-1-3-10-4-2-6/h1-5H,(H2,11,12,13,14)
• InChIKey: RQTQZVFHWWTISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-4-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(pyridin-4-yl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-pyridin-4-yl-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• MDL Number: MFCD14703411
• PubChem SID: 162099393
• PubChem CID: 3000733

CALCULATED PROPERTIES

• Acid pKa: 8.060286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.010682992
• LogD (pH = 7.4): 0.028447267
• Log P: 0.1148107
• Molar Refractivity: 57.4864 cm^3
• Polarizability: 21.676754 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.273

Product Information

• Purity: 95+%