N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229937
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C1(=NCCS1)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC1=NCCS1
• InChI: InChI=1S/C11H14N2S/c1-9(10-5-3-2-4-6-10)13-11-12-7-8-14-11/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: JXFZUEXOEBPBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-(1-phenyl-ethyl)-amine

Database IDs

• MDL Number: MFCD03479986
• PubChem SID: 164285847
• PubChem CID: 3856622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36742485
• LogD (pH = 7.4): 1.7119924
• Log P: 2.6245837
• Molar Refractivity: 61.5013 cm^3
• Polarizability: 23.762815 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%