4-methyl-N-[2-(propan-2-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229878
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: C1(=NC(CS1)C)Nc1c(C(C)C)cccc1
• Canonical SMILES: CC1CSC(=N1)Nc1ccccc1C(C)C
• InChI: InChI=1S/C13H18N2S/c1-9(2)11-6-4-5-7-12(11)15-13-14-10(3)8-16-13/h4-7,9-10H,8H2,1-3H3,(H,14,15)
• InChIKey: YICYTKDUYKRPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(propan-2-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-isopropylphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (2-Isopropyl-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03479188
• PubChem SID: 164285788
• PubChem CID: 3685595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2754924
• LogD (pH = 7.4): 4.0247293
• Log P: 4.051588
• Molar Refractivity: 72.6379 cm^3
• Polarizability: 27.37708 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%