(4-methylpyridin-2-yl)thiourea

• ChemBase ID: 117883
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: N(C(=S)N)c1nccc(c1)C
• Canonical SMILES: Cc1cc(NC(=S)N)ncc1
• InChI: InChI=1S/C7H9N3S/c1-5-2-3-9-6(4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
• InChIKey: ALLBLAKJCNRLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21242-21-7
• MDL Number: MFCD04117348
• PubChem SID: 162091111
• PubChem CID: 2760059

CALCULATED PROPERTIES

• Acid pKa: 10.9527025
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6500223
• LogD (pH = 7.4): 1.6572758
• Log P: 1.6574867
• Molar Refractivity: 50.7864 cm^3
• Polarizability: 18.742485 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.633

Product Information

• Purity: 95+%