N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide

C9H10F3N3O2S — CID 107018011

IUPACN'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cccn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)18-5-4-15-3-1-2-6(8(15)16)7(13)14-17/h1-3,17H,4-5H2,(H2,13,14)
InChIKeyDFISIGOSYUZJSE-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.20
Rot. Bonds4

About N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide

N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide (PubChem CID 107018011) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide
PubChem CID107018011
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC NameN'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cccn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)18-5-4-15-3-1-2-6(8(15)16)7(13)14-17/h1-3,17H,4-5H2,(H2,13,14)
InChIKeyDFISIGOSYUZJSE-UHFFFAOYSA-N
XLogP1.20
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide (CID 107018011) is N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide is N/C(=N/O)c1cccn(CCSC(F)(F)F)c1=O.
What is the InChIKey of N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide?
The InChIKey is DFISIGOSYUZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)18-5-4-15-3-1-2-6(8(15)16)7(13)14-17/h1-3,17H,4-5H2,(H2,13,14).
What are the key properties of N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide?
N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide has a molecular weight of 281.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboximidamide is sourced from PubChem (CID 107018011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).