1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 234276
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)S)N1CCCCC1
• Canonical SMILES: CCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H19N3O2S2/c1-2-17-13-7-6-11(10-12(13)15-14(17)20)21(18,19)16-8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,15,20)
• InChIKey: SWLOBISURNTJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-ethyl-5-(piperidine-1-sulfonyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-ethyl-5-(piperidin-1-ylsulfonyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD05267694
• PubChem SID: 164290186
• PubChem CID: 5103147

CALCULATED PROPERTIES

• Acid pKa: 7.7179737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5177956
• LogD (pH = 7.4): 2.3584218
• Log P: 2.5211942
• Molar Refractivity: 86.1902 cm^3
• Polarizability: 35.065197 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%