3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide

C11H15FN2O2S — CID 43446130

IUPAC3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
SMILESCOCCSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-16-4-5-17-7-9-3-2-8(6-10(9)12)11(13)14-15/h2-3,6,15H,4-5,7H2,1H3,(H2,13,14)
InChIKeyCNZKFMJHJNQRLB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.80
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide (PubChem CID 43446130) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
PubChem CID43446130
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
SMILESCOCCSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-16-4-5-17-7-9-3-2-8(6-10(9)12)11(13)14-15/h2-3,6,15H,4-5,7H2,1H3,(H2,13,14)
InChIKeyCNZKFMJHJNQRLB-UHFFFAOYSA-N
XLogP1.80
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide (CID 43446130) is 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide is COCCSCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is CNZKFMJHJNQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-16-4-5-17-7-9-3-2-8(6-10(9)12)11(13)14-15/h2-3,6,15H,4-5,7H2,1H3,(H2,13,14).
What are the key properties of 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 258.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 43446130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).