5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide

C9H11FN2O2S — CID 77004209

IUPAC5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1SCCO
InChIInChI=1S/C9H11FN2O2S/c10-6-1-2-8(15-4-3-13)7(5-6)9(11)12-14/h1-2,5,13-14H,3-4H2,(H2,11,12)
InChIKeyZJEKAOBXKOYHQZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.00
Rot. Bonds4

About 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide (PubChem CID 77004209) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
PubChem CID77004209
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1SCCO
InChIInChI=1S/C9H11FN2O2S/c10-6-1-2-8(15-4-3-13)7(5-6)9(11)12-14/h1-2,5,13-14H,3-4H2,(H2,11,12)
InChIKeyZJEKAOBXKOYHQZ-UHFFFAOYSA-N
XLogP1.00
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.00
H-Bond Donors ≤ 53
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-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide (CID 77004209) is 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide is NC(=NO)c1cc(F)ccc1SCCO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is ZJEKAOBXKOYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c10-6-1-2-8(15-4-3-13)7(5-6)9(11)12-14/h1-2,5,13-14H,3-4H2,(H2,11,12).
What are the key properties of 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 230.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 77004209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).