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

• ChemBase ID: 229696
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: C1(=NC(CS1)C)Nc1ccc(Cl)cc1
• Canonical SMILES: CC1CSC(=N1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2S/c1-7-6-14-10(12-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: YRINDFKFVJVPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(4-chlorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4-Chloro-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03152619
• PubChem SID: 164285606
• PubChem CID: 3697138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8118892
• LogD (pH = 7.4): 3.3945053
• Log P: 3.4106238
• Molar Refractivity: 63.2519 cm^3
• Polarizability: 23.76928 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%