6-(propan-2-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115537
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: n1c([nH]c(=O)cc1C(C)C)S
• Canonical SMILES: CC(c1nc(S)[nH]c(=O)c1)C
• InChI: InChI=1S/C7H10N2OS/c1-4(2)5-3-6(10)9-7(11)8-5/h3-4H,1-2H3,(H2,8,9,10,11)
• InChIKey: ZLFICLXWPLFISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986618
• PubChem SID: 162100376
• PubChem CID: 3034510

CALCULATED PROPERTIES

• Acid pKa: 6.7967315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5475737
• LogD (pH = 7.4): 0.97757477
• Log P: 1.5673954
• Molar Refractivity: 47.4327 cm^3
• Polarizability: 17.684729 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.258

Product Information

• Purity: 95+%