1-(5-bromo-4-methyl-1,3-thiazol-2-yl)guanidine

• ChemBase ID: 81303
• Molecular Formular: C5H7BrN4S
• Molecular Mass: 235.10488
• Monoisotopic Mass: 233.95747924
• SMILES: s1c(nc(c1Br)C)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc(c(s1)Br)C
• InChI: InChI=1S/C5H7BrN4S/c1-2-3(6)11-5(9-2)10-4(7)8/h1H3,(H4,7,8,9,10)
• InChIKey: UDWLSOGZIUWQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)guanidine
• IUPAC Traditional name: 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)guanidine
• Synonyms: N-(5-Bromo-4-methyl-1,3-thiazol-2-yl)guanidine

Database IDs

• CAS Number: 175136-87-5
• MDL Number: MFCD00052821
• PubChem SID: 162068422
• PubChem CID: 2777173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6935308
• LogD (pH = 7.4): 0.8214135
• Log P: 1.3564004
• Molar Refractivity: 58.2477 cm^3
• Polarizability: 17.838943 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C

Safety Information

• Storage Warning: Irritant