(3-bromo-5-methylpyridin-2-yl)thiourea

• ChemBase ID: 297184
• Molecular Formular: C7H8BrN3S
• Molecular Mass: 246.12752
• Monoisotopic Mass: 244.96223027
• SMILES: Cc1cc(c(nc1)NC(=S)N)Br
• Canonical SMILES: NC(=S)Nc1ncc(cc1Br)C
• InChI: InChI=1S/C7H8BrN3S/c1-4-2-5(8)6(10-3-4)11-7(9)12/h2-3H,1H3,(H3,9,10,11,12)
• InChIKey: YISGTNGIIXFOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-methylpyridin-2-yl)thiourea
• IUPAC Traditional name: 3-bromo-5-methylpyridin-2-ylthiourea
• Synonyms: N-(3-Bromo-5-methyl-2-pyridyl)thiourea

Database IDs

• MDL Number: MFCD22682808
• PubChem SID: 180682715
• PubChem CID: 18506914

CALCULATED PROPERTIES

• Acid pKa: 10.778808
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4261427
• LogD (pH = 7.4): 2.4260662
• Log P: 2.4262393
• Molar Refractivity: 58.4092 cm^3
• Polarizability: 21.539661 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%