N,N'-dibenzylethanedithioamide

• ChemBase ID: 108525
• Molecular Formular: C16H16N2S2
• Molecular Mass: 300.44164
• Monoisotopic Mass: 300.07549052
• SMILES: S=C(NCc1ccccc1)C(=S)NCc1ccccc1
• Canonical SMILES: S=C(C(=S)NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
• InChIKey: KNRMURHAZMNRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dibenzylethanedithioamide
• IUPAC Traditional name: N,N'-dibenzylethanedithioamide
• Synonyms: N,N'-DIBENZYLDITHIOOXAMIDE

Database IDs

• PubChem SID: 162106165
• PubChem CID: 678653

CALCULATED PROPERTIES

• Acid pKa: -5.355146
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.6208322
• LogD (pH = 7.4): 0.6207925
• Log P: 3.7984006
• Molar Refractivity: 93.0834 cm^3
• Polarizability: 36.544735 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207691

MP Biomedicals Rare Chemical collection