5-chloro-1-methyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 259838
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c1(=S)n(c2c([nH]1)cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=S)n2C
• InChI: InChI=1S/C8H7ClN2S/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)
• InChIKey: WLOTVFRYXAJOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 5-chloro-1-methyl-3H-1,3-benzodiazole-2-thione
• Synonyms: 5-chloro-1-methyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione

Database IDs

• MDL Number: MFCD12110806
• PubChem SID: 164315748
• PubChem CID: 10442740

CALCULATED PROPERTIES

• Acid pKa: 8.186338
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6834743
• LogD (pH = 7.4): 2.622061
• Log P: 2.684323
• Molar Refractivity: 55.9064 cm^3
• Polarizability: 20.840794 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%