3-benzyl-2,3-dihydro-1,3-thiazol-2-imine hydrochloride

• ChemBase ID: 249664
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: c1(=N)n(ccs1)Cc1ccccc1.Cl
• Canonical SMILES: N=c1sccn1Cc1ccccc1.Cl
• InChI: InChI=1S/C10H10N2S.ClH/c11-10-12(6-7-13-10)8-9-4-2-1-3-5-9;/h1-7,11H,8H2;1H
• InChIKey: MVUPICKBYJNSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
• IUPAC Traditional name: 3-benzyl-1,3-thiazol-2-imine hydrochloride
• Synonyms: 3-benzyl-1,3-thiazol-2(3H)-imine hydrochloride

Database IDs

• CAS Number: 39912-61-3
• MDL Number: MFCD00187833
• PubChem SID: 164305574
• PubChem CID: 42915385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49019504
• LogD (pH = 7.4): 2.0138535
• Log P: 2.4762201
• Molar Refractivity: 67.3108 cm^3
• Polarizability: 21.68166 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%
• Salt Data: HCl