2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide

• ChemBase ID: 267489
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=S)N
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=S)N
• InChI: InChI=1S/C8H11N3OS/c1-5-3-6(2)11(4-7(9)13)8(12)10-5/h3H,4H2,1-2H3,(H2,9,13)
• InChIKey: JJEYOHTVRFXESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide
• Synonyms: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09935129
• PubChem SID: 164323399
• PubChem CID: 24696468

CALCULATED PROPERTIES

• Acid pKa: 11.783943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4038933
• LogD (pH = 7.4): -0.40387702
• Log P: -0.40367228
• Molar Refractivity: 56.1688 cm^3
• Polarizability: 21.002134 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.292

Product Information

• Purity: 95%