ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate

C11H11Cl2FN2O2S — CID 54465860

IUPACethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate
SMILESCCOC(=NSN(C)C(=O)F)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H11Cl2FN2O2S/c1-3-18-10(15-19-16(2)11(14)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyXEUMRYBUVXCJAF-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.36
Rot. Bonds4

About ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate

ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate (PubChem CID 54465860) has the molecular formula C11H11Cl2FN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate
PubChem CID54465860
Molecular FormulaC11H11Cl2FN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC Nameethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate
SMILESCCOC(=NSN(C)C(=O)F)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H11Cl2FN2O2S/c1-3-18-10(15-19-16(2)11(14)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyXEUMRYBUVXCJAF-UHFFFAOYSA-N
XLogP4.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate?
The IUPAC name of ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate (CID 54465860) is ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate.
What is the SMILES notation for ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate?
The canonical SMILES for ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate is CCOC(=NSN(C)C(=O)F)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate?
The InChIKey is XEUMRYBUVXCJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O2S/c1-3-18-10(15-19-16(2)11(14)17)9-7(12)5-4-6-8(9)13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate?
ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate has a molecular weight of 325.19 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-2,6-dichlorobenzenecarboximidate is sourced from PubChem (CID 54465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).