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

• ChemBase ID: 229687
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: C1(=NC(CS1)CC)Nc1ccc(Cl)cc1
• Canonical SMILES: CCC1CSC(=N1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClN2S/c1-2-9-7-15-11(13-9)14-10-5-3-8(12)4-6-10/h3-6,9H,2,7H2,1H3,(H,13,14)
• InChIKey: MDPWFUVYQUIMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152620
• PubChem SID: 164285597
• PubChem CID: 4236937

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.9191551
• Log P: 3.9331462
• Molar Refractivity: 67.7759 cm^3
• Polarizability: 25.608807 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3798544

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%