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

• ChemBase ID: 229831
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NC(CS1)(C)C)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1NC1=NC(CS1)(C)C
• InChI: InChI=1S/C12H16N2S/c1-9-6-4-5-7-10(9)13-11-14-12(2,3)8-15-11/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: IRGXRYYMIMGNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-N-(2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 4,4-dimethyl-N-(2-methylphenyl)-5H-1,3-thiazol-2-amine
• Synonyms: (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-o-tolyl-amine

Database IDs

• MDL Number: MFCD03478331
• PubChem SID: 164285741
• PubChem CID: 3614260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9496596
• LogD (pH = 7.4): 3.5817306
• Log P: 3.600577
• Molar Refractivity: 68.1265 cm^3
• Polarizability: 25.533573 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%