N-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyanoacetamide

• ChemBase ID: 233149
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C10H13N3OS/c1-10(2,3)7-6-15-9(12-7)13-8(14)4-5-11/h6H,4H2,1-3H3,(H,12,13,14)
• InChIKey: KELKOCKBZGULER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyanoacetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyanoacetamide
• Synonyms: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD06655001
• PubChem SID: 164289059
• PubChem CID: 3773888

CALCULATED PROPERTIES

• Acid pKa: 8.919037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4349172
• LogD (pH = 7.4): 2.4221587
• Log P: 2.435083
• Molar Refractivity: 59.22 cm^3
• Polarizability: 22.016134 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%