N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide

C13H14Cl4N2O2S — CID 7166662

IUPACN'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide
SMILESO=S1(=O)C[C@H](N/C(=N/Cc2ccccc2)C(Cl)(Cl)Cl)[C@@H](Cl)C1
InChIInChI=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)/t10-,11-/m0/s1
InChIKeyBZYTUPUKUQEHOS-QWRGUYRKSA-N
MW404.15 g/mol
LogP2.95
Rot. Bonds3

About N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide

N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide (PubChem CID 7166662) has the molecular formula C13H14Cl4N2O2S and a molecular weight of 404.15 g/mol. Its IUPAC name is N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide
PubChem CID7166662
Molecular FormulaC13H14Cl4N2O2S
Molecular Weight404.15 g/mol
Exact Mass401.95
IUPAC NameN'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide
SMILESO=S1(=O)C[C@H](N/C(=N/Cc2ccccc2)C(Cl)(Cl)Cl)[C@@H](Cl)C1
InChIInChI=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)/t10-,11-/m0/s1
InChIKeyBZYTUPUKUQEHOS-QWRGUYRKSA-N
XLogP2.95
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide?
The IUPAC name of N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide (CID 7166662) is N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide.
What is the SMILES notation for N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide?
The canonical SMILES for N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide is O=S1(=O)C[C@H](N/C(=N/Cc2ccccc2)C(Cl)(Cl)Cl)[C@@H](Cl)C1.
What is the InChIKey of N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide?
The InChIKey is BZYTUPUKUQEHOS-QWRGUYRKSA-N. The full InChI is 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)/t10-,11-/m0/s1.
What are the key properties of N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide?
N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide has a molecular weight of 404.15 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide is sourced from PubChem (CID 7166662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).