(4,6-dimethylpyrimidin-2-yl)thiourea

• ChemBase ID: 117882
• Molecular Formular: C7H10N4S
• Molecular Mass: 182.2461
• Monoisotopic Mass: 182.06261734
• SMILES: c1(NC(=S)N)nc(cc(n1)C)C
• Canonical SMILES: NC(=S)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C7H10N4S/c1-4-3-5(2)10-7(9-4)11-6(8)12/h3H,1-2H3,(H3,8,9,10,11,12)
• InChIKey: HRVSCCSCURRUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dimethylpyrimidin-2-yl)thiourea
• IUPAC Traditional name: 4,6-dimethylpyrimidin-2-ylthiourea
• Synonyms: N-(4,6-dimethylpyrimidin-2-yl)thiourea

Database IDs

• MDL Number: MFCD00719350
• PubChem SID: 162089649
• PubChem CID: 747500

CALCULATED PROPERTIES

• Acid pKa: 12.3398905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78525007
• LogD (pH = 7.4): 0.7852888
• Log P: 0.78529626
• Molar Refractivity: 53.3819 cm^3
• Polarizability: 19.616165 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.329

Product Information

• Purity: 95+%