(6-bromopyridin-3-yl)thiourea

• ChemBase ID: 297242
• Molecular Formular: C6H6BrN3S
• Molecular Mass: 232.10094
• Monoisotopic Mass: 230.94658021
• SMILES: c1cc(ncc1NC(=S)N)Br
• Canonical SMILES: NC(=S)Nc1ccc(nc1)Br
• InChI: InChI=1S/C6H6BrN3S/c7-5-2-1-4(3-9-5)10-6(8)11/h1-3H,(H3,8,10,11)
• InChIKey: SKISABIUKWHVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromopyridin-3-yl)thiourea
• IUPAC Traditional name: 6-bromopyridin-3-ylthiourea
• Synonyms: N-(6-Bromo-3-pyridyl)thiourea

Database IDs

• MDL Number: MFCD22682810
• PubChem SID: 180682773
• PubChem CID: 73995164

CALCULATED PROPERTIES

• Acid pKa: 9.383313
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5238211
• LogD (pH = 7.4): 1.5196176
• Log P: 1.5238824
• Molar Refractivity: 53.8967 cm^3
• Polarizability: 19.836384 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°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: 97+%