3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea

• ChemBase ID: 81324
• Molecular Formular: C19H17Cl4N3O2S
• Molecular Mass: 493.23418
• Monoisotopic Mass: 490.97955852
• SMILES: N(=C(\N1CCSCC1)/C(Cl)Cl)/C(=O)Nc1c(cccc1)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)/N=C(/N1CCSCC1)\C(Cl)Cl
• InChI: InChI=1S/C19H17Cl4N3O2S/c20-12-5-6-15(13(21)11-12)28-16-4-2-1-3-14(16)24-19(27)25-18(17(22)23)26-7-9-29-10-8-26/h1-6,11,17H,7-10H2,(H,24,27)
• InChIKey: SFQHNCMXVQVHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• IUPAC Traditional name: 3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• Synonyms: N-[2-(2,4-dichlorophenoxy)phenyl]-N'-[2,2-dichloro-1-(1,4-thiazinan-4-yl)ethylidene]urea

Database IDs

• MDL Number: MFCD00104029
• PubChem SID: 162068443
• PubChem CID: 5820256

CALCULATED PROPERTIES

• Acid pKa: 9.815556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.374373
• LogD (pH = 7.4): 5.3728113
• Log P: 5.374393
• Molar Refractivity: 122.3984 cm^3
• Polarizability: 46.48976 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false