(2E)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,3-thiazolidin-2-imine

• ChemBase ID: 230863
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: C\1(=N\c2ccc(cc2)C(C)C)/SC(CN1)C
• Canonical SMILES: CC1CN/C(=N\c2ccc(cc2)C(C)C)/S1
• InChI: InChI=1S/C13H18N2S/c1-9(2)11-4-6-12(7-5-11)15-13-14-8-10(3)16-13/h4-7,9-10H,8H2,1-3H3,(H,14,15)
• InChIKey: IYNRNHQPHMUBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,3-thiazolidin-2-imine
• IUPAC Traditional name: (2E)-N-(4-isopropylphenyl)-5-methyl-1,3-thiazolidin-2-imine
• Synonyms: (4-Isopropyl-phenyl)-(5-methyl-thiazolidin-2-ylidene)-amine

Database IDs

• MDL Number: MFCD03950785
• PubChem SID: 164286773
• PubChem CID: 4658496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.945909
• LogD (pH = 7.4): 3.890618
• Log P: 3.9447165
• Molar Refractivity: 72.8435 cm^3
• Polarizability: 27.354393 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%