6-methyl-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 118640
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: [nH]1c(=O)[nH]c(cc1=S)C
• Canonical SMILES: Cc1cc(=S)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H6N2OS/c1-3-2-4(9)7-5(8)6-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: LJRQBNQXRFQZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01346706
• PubChem SID: 162098671
• PubChem CID: 731885

CALCULATED PROPERTIES

• Acid pKa: 7.990675
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.23526628
• LogD (pH = 7.4): 0.13870688
• Log P: 0.2366513
• Molar Refractivity: 39.7793 cm^3
• Polarizability: 14.755297 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.571

Product Information

• Purity: 95+%