3-({2-[(diethoxyphosphoryl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}amino)-1-phenylthiourea

• ChemBase ID: 96256
• Molecular Formular: C14H19F6N4O3PS
• Molecular Mass: 468.3548402
• Monoisotopic Mass: 468.08196744
• SMILES: N(C(C(F)(F)F)(C(F)(F)F)NNC(=S)Nc1ccccc1)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(NC(C(F)(F)F)(C(F)(F)F)NNC(=S)Nc1ccccc1)OCC
• InChI: InChI=1S/C14H19F6N4O3PS/c1-3-26-28(25,27-4-2)24-12(13(15,16)17,14(18,19)20)23-22-11(29)21-10-8-6-5-7-9-10/h5-9,23H,3-4H2,1-2H3,(H,24,25)(H2,21,22,29)
• InChIKey: GWBVENURZZZPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(diethoxyphosphoryl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}amino)-1-phenylthiourea
• IUPAC Traditional name: 3-({2-[(diethoxyphosphoryl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}amino)-1-phenylthiourea
• Synonyms: 2-(diethylphosphonatoamino)-1,1,1,3,3,3-hexafluoro-2-(N1-phenylhydrazine-1-carbothioamido)propane

Database IDs

• MDL Number: MFCD00566205
• PubChem SID: 162082905
• PubChem CID: 2781216

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 4.090821
• LogD (pH = 7.4): 4.0364456
• Log P: 4.091567
• Molar Refractivity: 109.7224 cm^3
• Polarizability: 37.02491 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 8.21364
• H Acceptors: 2