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

• ChemBase ID: 229864
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: C1(=NC(CS1)CC)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCC1CSC(=N1)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H12Cl2N2S/c1-2-7-6-16-11(14-7)15-8-3-4-9(12)10(13)5-8/h3-5,7H,2,6H2,1H3,(H,14,15)
• InChIKey: GBJUVUCRKGNZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478327
• PubChem SID: 164285774
• PubChem CID: 3825934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.123254
• LogD (pH = 7.4): 4.528511
• Log P: 4.537191
• Molar Refractivity: 72.5807 cm^3
• Polarizability: 27.532711 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%