4-(5-amino-1,3,4-thiadiazol-2-yl)butanamide

• ChemBase ID: 278798
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: NC(=O)CCCc1sc(nn1)N
• Canonical SMILES: NC(=O)CCCc1nnc(s1)N
• InChI: InChI=1S/C6H10N4OS/c7-4(11)2-1-3-5-9-10-6(8)12-5/h1-3H2,(H2,7,11)(H2,8,10)
• InChIKey: MHGREBNHMVKHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-thiadiazol-2-yl)butanamide
• IUPAC Traditional name: 4-(5-amino-1,3,4-thiadiazol-2-yl)butanamide
• Synonyms: 4-(5-amino-1,3,4-thiadiazol-2-yl)butanamide

Database IDs

• MDL Number: MFCD19982630
• PubChem SID: 164334708
• PubChem CID: 54594997

CALCULATED PROPERTIES

• Acid pKa: 14.141551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81083465
• LogD (pH = 7.4): -0.81083065
• Log P: -0.81083053
• Molar Refractivity: 47.3201 cm^3
• Polarizability: 17.07872 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.236

Product Information

• Purity: 95%