3-(2,6-dichlorophenyl)-1,3-thiazolidin-2-imine hydrobromide

• ChemBase ID: 55371
• Molecular Formular: C9H9BrCl2N2S
• Molecular Mass: 328.05616
• Monoisotopic Mass: 325.90468666
• SMILES: C1SC(=N)N(C1)c1c(cccc1Cl)Cl.Br
• Canonical SMILES: N=C1SCCN1c1c(Cl)cccc1Cl.Br
• InChI: InChI=1S/C9H8Cl2N2S.BrH/c10-6-2-1-3-7(11)8(6)13-4-5-14-9(13)12;/h1-3,12H,4-5H2;1H
• InChIKey: VQCSBDYUVADUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-1,3-thiazolidin-2-imine hydrobromide
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-1,3-thiazolidin-2-imine hydrobromide
• Synonyms: 3-(2,6-Dichlorophenyl)-1,3-thiazolidin-2-imine hydrobromide

Database IDs

• MDL Number: MFCD08445241
• PubChem SID: 162060134
• PubChem CID: 51346150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3719738
• LogD (pH = 7.4): 3.5426707
• Log P: 3.54535
• Molar Refractivity: 73.3909 cm^3
• Polarizability: 23.86111 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false