N,N'-dicyclohexylethanedithioamide

• ChemBase ID: 109191
• Molecular Formular: C14H24N2S2
• Molecular Mass: 284.48376
• Monoisotopic Mass: 284.13809078
• SMILES: S=C(NC1CCCCC1)C(=S)NC1CCCCC1
• Canonical SMILES: S=C(C(=S)NC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C14H24N2S2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,17)(H,16,18)
• InChIKey: TVTXGOPUBNYSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dicyclohexylethanedithioamide
• IUPAC Traditional name: N,N'-dicyclohexylethanedithioamide
• Synonyms: N,N'-DICYCLOHEXYLDITHIOOXAMIDE; N,N′-Dicyclohexyldithiooxamide; N,N′-二环己基二硫代草酰胺

Database IDs

• CAS Number: 122-36-1
• EC Number: 204-537-3
• MDL Number: MFCD00003830
• PubChem SID: 162096095
• PubChem CID: 2824676

CALCULATED PROPERTIES

• Acid pKa: -6.047278
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.8712196
• LogD (pH = 7.4): 3.8655658
• Log P: 3.9479957
• Molar Refractivity: 85.8866 cm^3
• Polarizability: 34.254112 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 97%
• Linear Formula: C6H11NHCSCSNHC6H11

DETAILS

MP Biomedicals - 05210152

MP Biomedicals Rare Chemical collection