1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide

• ChemBase ID: 84059
• Molecular Formular: C20H18Cl3NO2S
• Molecular Mass: 442.78642
• Monoisotopic Mass: 441.01238286
• SMILES: O(c1c(cc(cc1/C=C/C(=O)c1ccccc1Cl)Cl)Cl)C(=S)N(CC)CC
• Canonical SMILES: CCN(C(=S)Oc1c(/C=C/C(=O)c2ccccc2Cl)cc(cc1Cl)Cl)CC
• InChI: InChI=1S/C20H18Cl3NO2S/c1-3-24(4-2)20(27)26-19-13(11-14(21)12-17(19)23)9-10-18(25)15-7-5-6-8-16(15)22/h5-12H,3-4H2,1-2H3
• InChIKey: FTACCHNLNITCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide
• IUPAC Traditional name: 1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide
• Synonyms: O-{2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl} N,N-diethylcarbamothioate

Database IDs

• MDL Number: MFCD01935632
• PubChem SID: 162071175
• PubChem CID: 5709432

CALCULATED PROPERTIES

• Acid pKa: 15.433508
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0270123
• LogD (pH = 7.4): 7.0270123
• Log P: 7.0270123
• Molar Refractivity: 118.382 cm^3
• Polarizability: 45.44225 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false