3-(cyclooctylsulfamoyl)benzene-1-carbothioamide

• ChemBase ID: 263591
• Molecular Formular: C15H22N2O2S2
• Molecular Mass: 326.47738
• Monoisotopic Mass: 326.11226995
• SMILES: S(=O)(=O)(NC1CCCCCCC1)c1cc(C(=S)N)ccc1
• Canonical SMILES: NC(=S)c1cccc(c1)S(=O)(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H22N2O2S2/c16-15(20)12-7-6-10-14(11-12)21(18,19)17-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,17H,1-5,8-9H2,(H2,16,20)
• InChIKey: NZFRNKMAAVEDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclooctylsulfamoyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(cyclooctylsulfamoyl)benzenecarbothioamide
• Synonyms: 3-(cyclooctylsulfamoyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD13196128
• PubChem SID: 164319501
• PubChem CID: 28102875

CALCULATED PROPERTIES

• Acid pKa: 9.992494
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2318585
• LogD (pH = 7.4): 3.2309358
• Log P: 3.2318704
• Molar Refractivity: 90.3981 cm^3
• Polarizability: 35.803978 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.847

Product Information

• Purity: 95%