3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 81574
• Molecular Formular: C11H18N3O3PS
• Molecular Mass: 303.317681
• Monoisotopic Mass: 303.08064908
• SMILES: P(=S)(NC(=O)NCc1ncccc1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)NCc1ccccn1)OCC
• InChI: InChI=1S/C11H18N3O3PS/c1-3-16-18(19,17-4-2)14-11(15)13-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,19)
• InChIKey: FOTAOYBPHIUWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea
• Synonyms: -[Diethylthiophosphonato-2-(pyridin-2-yl)urea]

Database IDs

• MDL Number: MFCD00122125
• PubChem SID: 162068693
• PubChem CID: 2777465

CALCULATED PROPERTIES

• Acid pKa: 7.650835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2107983
• LogD (pH = 7.4): 1.0646342
• Log P: 1.2314386
• Molar Refractivity: 77.7128 cm^3
• Polarizability: 30.914146 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true