ethyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 24739
• Molecular Formular: C10H12N2S2
• Molecular Mass: 224.34568
• Monoisotopic Mass: 224.04419039
• SMILES: c1(nc(cs1)CNCC)c1sccc1
• Canonical SMILES: CCNCc1csc(n1)c1cccs1
• InChI: InChI=1S/C10H12N2S2/c1-2-11-6-8-7-14-10(12-8)9-4-3-5-13-9/h3-5,7,11H,2,6H2,1H3
• InChIKey: VOZMWLDXADPAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: ethyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine
• Synonyms: N-[(2-Thien-2-yl-1,3-thiazol-4-yl)methyl]-ethanamine

Database IDs

• MDL Number: MFCD09971806
• PubChem SID: 160988046
• PubChem CID: 28307276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22209494
• LogD (pH = 7.4): 1.4978306
• Log P: 2.4305856
• Molar Refractivity: 70.7323 cm^3
• Polarizability: 24.099066 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false