5-fluoro-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 96250
• Molecular Formular: C4H3FN2OS
• Molecular Mass: 146.1428232
• Monoisotopic Mass: 145.99501195
• SMILES: [nH]1c(=S)c(c[nH]c1=O)F
• Canonical SMILES: Fc1c[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)
• InChIKey: SOEINGHMICSQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-fluoro-4-sulfanylidene-1,3-dihydropyrimidin-2-one
• Synonyms: 5-fluoro-4-thioxo-1,2,3,4-tetrahydropyrimidin-2-one

Database IDs

• MDL Number: MFCD00832105
• PubChem SID: 162082899
• PubChem CID: 2781213

CALCULATED PROPERTIES

• Acid pKa: 7.3955135
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.2285944
• LogD (pH = 7.4): -0.06468853
• Log P: 0.2340215
• Molar Refractivity: 34.1631 cm^3
• Polarizability: 12.7224655 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true