6-benzyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 58700
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1c(nc([nH]c1=O)S)Cc1ccccc1
• Canonical SMILES: O=c1cc(Cc2ccccc2)nc([nH]1)S
• InChI: InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
• InChIKey: PNXBXCRWXNESOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-benzyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 6-Benzyl-2-mercaptopyrimidin-4(3H)-one

Database IDs

• CAS Number: 6336-50-1
• MDL Number: MFCD16618433
• PubChem SID: 162063463
• PubChem CID: 685814

CALCULATED PROPERTIES

• Acid pKa: 6.76942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.315155
• LogD (pH = 7.4): 1.7306768
• Log P: 2.3362265
• Molar Refractivity: 63.0561 cm^3
• Polarizability: 23.58374 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false