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

• ChemBase ID: 229853
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: C1(=NC(CS1)(C)C)Nc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC1=NC(CS1)(C)C)C
• InChI: InChI=1S/C13H18N2S/c1-9-5-6-10(2)11(7-9)14-12-15-13(3,4)8-16-12/h5-7H,8H2,1-4H3,(H,14,15)
• InChIKey: ZIPMWPIXZPPQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476341
• PubChem SID: 164285763
• PubChem CID: 2346404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4343426
• LogD (pH = 7.4): 4.093507
• Log P: 4.1139984
• Molar Refractivity: 73.1677 cm^3
• Polarizability: 27.299252 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%