1-(propan-2-yl)-2-sulfanyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 267173
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: n1c(n(ccc1=O)C(C)C)S
• Canonical SMILES: CC(n1ccc(=O)nc1S)C
• InChI: InChI=1S/C7H10N2OS/c1-5(2)9-4-3-6(10)8-7(9)11/h3-5H,1-2H3,(H,8,10,11)
• InChIKey: RIQBRFVUPPIKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-sulfanyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 1-isopropyl-2-sulfanylpyrimidin-4-one
• Synonyms: 1-(propan-2-yl)-2-sulfanyl-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD16040146
• PubChem SID: 164323083
• PubChem CID: 47002951

CALCULATED PROPERTIES

• Acid pKa: 6.756773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1505075
• LogD (pH = 7.4): 0.5593633
• Log P: 1.1721832
• Molar Refractivity: 46.8801 cm^3
• Polarizability: 17.685438 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%