4-(azidomethyl)-2-ethyl-1,3-thiazole

• ChemBase ID: 242282
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: [N+](=[N-])=NCc1nc(sc1)CC
• Canonical SMILES: [N-]=[N+]=NCc1csc(n1)CC
• InChI: InChI=1S/C6H8N4S/c1-2-6-9-5(4-11-6)3-8-10-7/h4H,2-3H2,1H3
• InChIKey: RTEDYAATQTUWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidomethyl)-2-ethyl-1,3-thiazole
• IUPAC Traditional name: 4-(azidomethyl)-2-ethyl-1,3-thiazole
• Synonyms: 4-(azidomethyl)-2-ethyl-1,3-thiazole

Database IDs

• MDL Number: MFCD14652585
• PubChem SID: 164298192
• PubChem CID: 61373642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4753441
• LogD (pH = 7.4): 1.4760511
• Log P: 1.5901058
• Molar Refractivity: 42.9202 cm^3
• Polarizability: 15.872963 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%