ethyl(1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 33427
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: n1c(csc1)CNCC
• Canonical SMILES: CCNCc1cscn1
• InChI: InChI=1S/C6H10N2S/c1-2-7-3-6-4-9-5-8-6/h4-5,7H,2-3H2,1H3
• InChIKey: WYNIMTCZOHISPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: ethyl(1,3-thiazol-4-ylmethyl)amine
• Synonyms: N-(1,3-Thiazol-4-ylmethyl)ethanamine

Database IDs

• MDL Number: MFCD12026782
• PubChem SID: 160996734
• PubChem CID: 25219194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8480526
• LogD (pH = 7.4): -0.113770135
• Log P: 0.6286673
• Molar Refractivity: 38.7408 cm^3
• Polarizability: 15.1516695 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false