(3-methylpyridin-2-yl)thiourea

• ChemBase ID: 117887
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: N(c1ncccc1C)C(=S)N
• Canonical SMILES: NC(=S)Nc1ncccc1C
• InChI: InChI=1S/C7H9N3S/c1-5-3-2-4-9-6(5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
• InChIKey: GHHXGWZMJBHPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylpyridin-2-yl)thiourea
• IUPAC Traditional name: 3-methylpyridin-2-ylthiourea
• Synonyms: N-(3-methylpyridin-2-yl)thiourea

Database IDs

• CAS Number: 41440-07-7
• MDL Number: MFCD03617970
• PubChem SID: 162090151
• PubChem CID: 1480047

CALCULATED PROPERTIES

• Acid pKa: 11.001685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.653439
• LogD (pH = 7.4): 1.6573318
• Log P: 1.6574867
• Molar Refractivity: 50.7864 cm^3
• Polarizability: 18.744616 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.594

Product Information

• Purity: 95+%