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

• ChemBase ID: 233441
• Molecular Formular: C16H23N3O2S2
• Molecular Mass: 353.50272
• Monoisotopic Mass: 353.12316899
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)S)N1CCCCC1
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H23N3O2S2/c1-2-3-11-19-15-8-7-13(12-14(15)17-16(19)22)23(20,21)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3,(H,17,22)
• InChIKey: GIHLXAVXLHASGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961614
• PubChem SID: 164289351
• PubChem CID: 3527584

CALCULATED PROPERTIES

• Acid pKa: 7.8200526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4854176
• LogD (pH = 7.4): 3.3544924
• Log P: 3.4882853
• Molar Refractivity: 95.3152 cm^3
• Polarizability: 38.74698 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.439

Product Information

• Purity: 95%