5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide

C12H15FN2O2S — CID 55232509

IUPAC5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C12H15FN2O2S/c13-8-1-2-11(10(7-8)12(14)15-16)18-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6H2,(H2,14,15)
InChIKeyZQEFXIBJLFQBNR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.19
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide (PubChem CID 55232509) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
PubChem CID55232509
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C12H15FN2O2S/c13-8-1-2-11(10(7-8)12(14)15-16)18-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6H2,(H2,14,15)
InChIKeyZQEFXIBJLFQBNR-UHFFFAOYSA-N
XLogP2.19
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide (CID 55232509) is 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide is N/C(=N/O)c1cc(F)ccc1SC1CCOCC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The InChIKey is ZQEFXIBJLFQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-8-1-2-11(10(7-8)12(14)15-16)18-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6H2,(H2,14,15).
What are the key properties of 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide has a molecular weight of 270.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 55232509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).