3-(2-amino-1,3-thiazol-4-yl)-N-methylpropanamide

• ChemBase ID: 117468
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: n1c(scc1CCC(=O)NC)N
• Canonical SMILES: CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C7H11N3OS/c1-9-6(11)3-2-5-4-12-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
• InChIKey: JFXWQGDORMNYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-methylpropanamide
• Synonyms: 3-(2-Amino-1,3-thiazol-4-yl)-N-methylpropanamide

Database IDs

• MDL Number: MFCD16653158
• PubChem SID: 162102261
• PubChem CID: 33679694

CALCULATED PROPERTIES

• Acid pKa: 15.315617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20079078
• LogD (pH = 7.4): -0.1405001
• Log P: -0.13967098
• Molar Refractivity: 47.6438 cm^3
• Polarizability: 17.877226 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.397

Product Information

• Purity: 95+%