(4-methylpyrimidin-2-yl)thiourea

• ChemBase ID: 117885
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: c1(NC(=S)N)nc(ccn1)C
• Canonical SMILES: NC(=S)Nc1nccc(n1)C
• InChI: InChI=1S/C6H8N4S/c1-4-2-3-8-6(9-4)10-5(7)11/h2-3H,1H3,(H3,7,8,9,10,11)
• InChIKey: SDHDUHMPJCCCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylpyrimidin-2-yl)thiourea
• IUPAC Traditional name: 4-methylpyrimidin-2-ylthiourea
• Synonyms: N-(4-methylpyrimidin-2-yl)thiourea

Database IDs

• MDL Number: MFCD15525460
• PubChem SID: 162091124
• PubChem CID: 13607523

CALCULATED PROPERTIES

• Acid pKa: 12.379017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6539168
• LogD (pH = 7.4): 0.6539195
• Log P: 0.6539261
• Molar Refractivity: 48.7904 cm^3
• Polarizability: 17.853374 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.625

Product Information

• Purity: 95+%