2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 16453
• Molecular Formular: C6H8BrN3OS
• Molecular Mass: 250.11622
• Monoisotopic Mass: 248.95714489
• SMILES: C(=O)(C(C)Br)Nc1sc(nn1)C
• Canonical SMILES: O=C(C(Br)C)Nc1nnc(s1)C
• InChI: InChI=1S/C6H8BrN3OS/c1-3(7)5(11)8-6-10-9-4(2)12-6/h3H,1-2H3,(H,8,10,11)
• InChIKey: NFWBHFQTVSOEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 2-Bromo-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-propionamide

Database IDs

• MDL Number: MFCD00456451
• PubChem SID: 160979760
• PubChem CID: 3123779

CALCULATED PROPERTIES

• Acid pKa: 10.318452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0849125
• LogD (pH = 7.4): 1.0844227
• Log P: 1.0849203
• Molar Refractivity: 52.3968 cm^3
• Polarizability: 18.808744 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false