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

• ChemBase ID: 233066
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c1(=N)n(ccs1)Cc1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)Cn1ccsc1=N.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c1-9-2-4-10(5-3-9)8-13-6-7-14-11(13)12;/h2-7,12H,8H2,1H3;1H
• InChIKey: YKIWDZZMCGAPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286207
• PubChem SID: 164288976
• PubChem CID: 16242736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0036209
• LogD (pH = 7.4): 2.5272796
• Log P: 2.9896414
• Molar Refractivity: 72.352 cm^3
• Polarizability: 23.447634 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%
• Salt Data: HCl