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

• ChemBase ID: 229929
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NCC(S1)C)NCCc1ccccc1
• Canonical SMILES: CC1CN=C(S1)NCCc1ccccc1
• InChI: InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
• InChIKey: CGXLCYZPSOHWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (5-Methyl-4,5-dihydro-thiazol-2-yl)-phenethyl-amine

Database IDs

• MDL Number: MFCD00851903
• PubChem SID: 164285839
• PubChem CID: 2966629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5079264
• LogD (pH = 7.4): 1.357517
• Log P: 2.8874207
• Molar Refractivity: 66.2285 cm^3
• Polarizability: 25.532875 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%