6-methyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 288920
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: Cc1cc(=O)nc(S)[nH]1
• Canonical SMILES: O=c1cc(C)[nH]c(n1)S
• InChI: InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-sulfanyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-sulfanyl-1H-pyrimidin-4-one
• Synonyms: 6-Methyl-2-thiouracil

Database IDs

• CAS Number: 56-04-2
• MDL Number: MFCD00044552
• PubChem SID: 180674451
• PubChem CID: 667493

CALCULATED PROPERTIES

• Acid pKa: 6.6647263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31228572
• LogD (pH = 7.4): -0.32614642
• Log P: 0.33889687
• Molar Refractivity: 38.2371 cm^3
• Polarizability: 14.017875 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%