N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide

• ChemBase ID: 85191
• Molecular Formular: C13H14Cl4N2O2S
• Molecular Mass: 404.13946
• Monoisotopic Mass: 401.95300942
• SMILES: S1(=O)(=O)CC(/N=C(\C(Cl)(Cl)Cl)/NCc2ccccc2)C(C1)Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1/N=C(\C(Cl)(Cl)Cl)/NCc1ccccc1
• InChI: InChI=1S/C13H14Cl4N2O2S/c14-10-7-22(20,21)8-11(10)19-12(13(15,16)17)18-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)
• InChIKey: BZYTUPUKUQEHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide
• IUPAC Traditional name: N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide
• Synonyms: N1-benzyl-N'1-(4-chloro-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2,2-trichloroethanimidamide

Database IDs

• MDL Number: MFCD00583892
• PubChem SID: 162072307
• PubChem CID: 2795207

CALCULATED PROPERTIES

• Acid pKa: 18.701374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4619436
• LogD (pH = 7.4): 2.4620662
• Log P: 2.4620676
• Molar Refractivity: 90.7291 cm^3
• Polarizability: 36.0947 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true