1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

• ChemBase ID: 14629
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: c1(nc(sn1)NC)CC(=O)C
• Canonical SMILES: CNc1snc(n1)CC(=O)C
• InChI: InChI=1S/C6H9N3OS/c1-4(10)3-5-8-6(7-2)11-9-5/h3H2,1-2H3,(H,7,8,9)
• InChIKey: OAGMZNVAKMLSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
• IUPAC Traditional name: 1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
• Synonyms: 1-(5-Methylamino-[1,2,4]thiadiazol-3-yl)-propan-2-one; 1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetone

Database IDs

• CAS Number: 257862-97-8
• MDL Number: MFCD00173993
• PubChem SID: 160977936
• PubChem CID: 653344

CALCULATED PROPERTIES

• Acid pKa: 12.248133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1938425
• LogD (pH = 7.4): 1.1938509
• Log P: 1.1938572
• Molar Refractivity: 45.2664 cm^3
• Polarizability: 15.915938 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): -0.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%