1-(3,5-dichlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]thiourea

• ChemBase ID: 81575
• Molecular Formular: C11H15Cl2N2O2PS2
• Molecular Mass: 373.258761
• Monoisotopic Mass: 371.96896172
• SMILES: P(=S)(NC(=S)Nc1cc(cc(c1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=S)Nc1cc(Cl)cc(c1)Cl)OCC
• InChI: InChI=1S/C11H15Cl2N2O2PS2/c1-3-16-18(20,17-4-2)15-11(19)14-10-6-8(12)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H2,14,15,19,20)
• InChIKey: ZOUCMGSSGGVOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]thiourea
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]thiourea
• Synonyms: 1-(3,5-Dichlorophenyl-3-diethylthiophosphinatothiourea

Database IDs

• MDL Number: MFCD00122137
• PubChem SID: 162068694
• PubChem CID: 2777468

CALCULATED PROPERTIES

• Acid pKa: 6.6590567
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.7310953
• LogD (pH = 7.4): 4.051679
• Log P: 4.758693
• Molar Refractivity: 94.9382 cm^3
• Polarizability: 37.076645 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true