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

• ChemBase ID: 114339
• Molecular Formular: C10H7ClN2OS
• Molecular Mass: 238.69338
• Monoisotopic Mass: 237.99676153
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C10H7ClN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
• InChIKey: LTQWTYKQCZSHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36479-17-1
• MDL Number: MFCD02157892
• PubChem SID: 162100637
• PubChem CID: 13370963

CALCULATED PROPERTIES

• Acid pKa: 8.060182
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9353473
• LogD (pH = 7.4): 1.8517175
• Log P: 1.9365278
• Molar Refractivity: 64.4481 cm^3
• Polarizability: 24.442627 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.097

Product Information

• Purity: 95+%