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

• ChemBase ID: 289320
• Molecular Formular: C4H3FN2OS
• Molecular Mass: 146.1428232
• Monoisotopic Mass: 145.99501195
• SMILES: FC1C=NC(=S)NC1=O
• Canonical SMILES: FC1C=NC(=S)NC1=O
• InChI: InChI=1S/C4H3FN2OS/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)
• InChIKey: OACNBAOPUQMYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1542-23-0
• PubChem SID: 180674851
• PubChem CID: 73994928

CALCULATED PROPERTIES

• Acid pKa: 8.373729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0030705298
• LogD (pH = 7.4): -0.03967758
• Log P: 0.0036443598
• Molar Refractivity: 32.7213 cm^3
• Polarizability: 12.570511 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%