4-tert-butyl-1-N,2-N-bis[diethyl(sulfanylidene)-$l^{5}-phosphanyl]benzene-1,2-diamine

• ChemBase ID: 84334
• Molecular Formular: C18H34N2P2S2
• Molecular Mass: 404.553482
• Monoisotopic Mass: 404.16386436
• SMILES: P(=S)(Nc1c(ccc(c1)C(C)(C)C)NP(=S)(CC)CC)(CC)CC
• Canonical SMILES: CCP(=S)(Nc1cc(ccc1NP(=S)(CC)CC)C(C)(C)C)CC
• InChI: InChI=1S/C18H34N2P2S2/c1-8-21(23,9-2)19-16-13-12-15(18(5,6)7)14-17(16)20-22(24,10-3)11-4/h12-14H,8-11H2,1-7H3,(H,19,23)(H,20,24)
• InChIKey: CIXUVSYMSLIIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1-N,2-N-bis[diethyl(sulfanylidene)-$l^{5}-phosphanyl]benzene-1,2-diamine
• IUPAC Traditional name: 4-tert-butyl-1-N,2-N-bis[diethyl(sulfanylidene)-$l^{5}-phosphanyl]benzene-1,2-diamine
• Synonyms: N-{4-(tert-butyl)-2-[(diethylphosphorothioyl)amino]phenyl}diethylphosphinothioic amide

Database IDs

• MDL Number: MFCD00831567
• PubChem SID: 162071450
• PubChem CID: 2781905

CALCULATED PROPERTIES

• Acid pKa: 8.3087845
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.9275744
• LogD (pH = 7.4): 3.8803596
• Log P: 3.9282
• Molar Refractivity: 121.8693 cm^3
• Polarizability: 47.938168 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true