4,5-dimethyl-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 180026
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1(=S)nc(c(c[nH]1)C)C
• Canonical SMILES: Cc1nc(=S)[nH]cc1C
• InChI: InChI=1S/C6H8N2S/c1-4-3-7-6(9)8-5(4)2/h3H,1-2H3,(H,7,8,9)
• InChIKey: IVYAMTGRPUIBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1,2-dihydropyrimidine-2-thione; 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 4,5-dimethyl-1H-pyrimidine-2-thione; 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 4,5-Dimethyl-1H-pyrimidine-2-thione; 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)Pyrimidine

Database IDs

• CAS Number: 64942-98-9; 321724-19-0
• PubChem SID: 164235936
• PubChem CID: 13853253

CALCULATED PROPERTIES

• Acid pKa: 9.508755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.89498806
• LogD (pH = 7.4): 0.89210546
• Log P: 0.89508873
• Molar Refractivity: 41.9033 cm^3
• Polarizability: 16.136398 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true