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

• ChemBase ID: 229673
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: C1(=NC(CS1)CC)Nc1cc(Cl)ccc1
• Canonical SMILES: CCC1CSC(=N1)Nc1cccc(c1)Cl
• InChI: InChI=1S/C11H13ClN2S/c1-2-9-7-15-11(13-9)14-10-5-3-4-8(12)6-10/h3-6,9H,2,7H2,1H3,(H,13,14)
• InChIKey: RLIGRNBOFPVMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150679
• PubChem SID: 164285583
• PubChem CID: 3388858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4681606
• LogD (pH = 7.4): 3.9227126
• Log P: 3.9331462
• Molar Refractivity: 67.7759 cm^3
• Polarizability: 25.619473 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%