2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)acetamide

• ChemBase ID: 117434
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N)S
• Canonical SMILES: NC(=O)Cc1cc(=O)[nH]c(n1)S
• InChI: InChI=1S/C6H7N3O2S/c7-4(10)1-3-2-5(11)9-6(12)8-3/h2H,1H2,(H2,7,10)(H2,8,9,11,12)
• InChIKey: WYOFCKMXPKSTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)acetamide
• IUPAC Traditional name: 2-(6-oxo-2-sulfanyl-1H-pyrimidin-4-yl)acetamide
• Synonyms: 2-(2-mercapto-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide

Database IDs

• MDL Number: MFCD11986917
• PubChem SID: 162102141
• PubChem CID: 7063827

CALCULATED PROPERTIES

• Acid pKa: 6.6006885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7995286
• LogD (pH = 7.4): -1.4698145
• Log P: -0.7688543
• Molar Refractivity: 46.2947 cm^3
• Polarizability: 17.139301 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.854

Product Information

• Purity: 95+%