2-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 231606
• Molecular Formular: C8H12ClN3OS
• Molecular Mass: 233.71838
• Monoisotopic Mass: 233.0389607
• SMILES: c1(sc(nn1)CC(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)CC(C)C
• InChI: InChI=1S/C8H12ClN3OS/c1-5(2)3-7-11-12-8(14-7)10-6(13)4-9/h5H,3-4H2,1-2H3,(H,10,12,13)
• InChIKey: LCHPALYUNYHSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-(5-isobutyl-[1,3,4]thiadiazol-2-yl)-acetamide

Database IDs

• CAS Number: 15777-46-5
• MDL Number: MFCD00500712
• PubChem SID: 164287516
• PubChem CID: 2301738

CALCULATED PROPERTIES

• Acid pKa: 10.296843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7627767
• LogD (pH = 7.4): 1.7622615
• Log P: 1.7627844
• Molar Refractivity: 58.6959 cm^3
• Polarizability: 21.388918 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%