2-amino-N-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 117260
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: c1(nc(sc1)N)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1csc(n1)N)C
• InChI: InChI=1S/C7H11N3OS/c1-4(2)9-6(11)5-3-12-7(8)10-5/h3-4H,1-2H3,(H2,8,10)(H,9,11)
• InChIKey: AOTFJJKGLYYFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-isopropyl-1,3-thiazole-4-carboxamide
• Synonyms: 2-amino-N-isopropyl-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD09864136
• PubChem SID: 162102023
• PubChem CID: 42281849

CALCULATED PROPERTIES

• Acid pKa: 14.832165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.720813
• LogD (pH = 7.4): 0.720911
• Log P: 0.72091234
• Molar Refractivity: 48.2106 cm^3
• Polarizability: 17.688137 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.23

Product Information

• Purity: 95+%