3-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride

• ChemBase ID: 233067
• Molecular Formular: C10H9Cl3N2S
• Molecular Mass: 295.61586
• Monoisotopic Mass: 293.95520234
• SMILES: n1(c(=N)scc1)Cc1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1ccsc1=N.Cl
• InChI: InChI=1S/C10H8Cl2N2S.ClH/c11-8-2-1-7(9(12)5-8)6-14-3-4-15-10(14)13;/h1-5,13H,6H2;1H
• InChIKey: NLDDHPAFOGGCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-imine hydrochloride
• Synonyms: 3-(2,4-dichlorobenzyl)-1,3-thiazol-2(3H)-imine hydrochloride

Database IDs

• MDL Number: MFCD07286208
• PubChem SID: 164288977
• PubChem CID: 15945172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7195071
• LogD (pH = 7.4): 3.243477
• Log P: 3.6843095
• Molar Refractivity: 76.9204 cm^3
• Polarizability: 25.433538 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.846

Product Information

• Purity: 95%
• Salt Data: HCl