tert-butyl N-[cyano(2-methyl-1,3-thiazol-4-yl)methyl]carbamate

• ChemBase ID: 248189
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(nc(sc1)C)C(NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#CC(c1csc(n1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15N3O2S/c1-7-13-9(6-17-7)8(5-12)14-10(15)16-11(2,3)4/h6,8H,1-4H3,(H,14,15)
• InChIKey: BWQMKHDXHWTISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[cyano(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[cyano(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
• Synonyms: tert-butyl N-[cyano(2-methyl-1,3-thiazol-4-yl)methyl]carbamate

Database IDs

• PubChem SID: 164304099
• PubChem CID: 71758405

CALCULATED PROPERTIES

• Acid pKa: 8.618567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5064076
• LogD (pH = 7.4): 1.4841626
• Log P: 1.5067079
• Molar Refractivity: 63.4907 cm^3
• Polarizability: 24.581411 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%