2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide

C9H9F3N2O2S — CID 107017861

IUPAC2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCOC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)16-5-4-14-3-1-2-6(7(13)17)8(14)15/h1-3H,4-5H2,(H2,13,17)
InChIKeyXQCTYFKUSFMPJW-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.02
Rot. Bonds4

About 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide

2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide (PubChem CID 107017861) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide
PubChem CID107017861
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCOC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)16-5-4-14-3-1-2-6(7(13)17)8(14)15/h1-3H,4-5H2,(H2,13,17)
InChIKeyXQCTYFKUSFMPJW-UHFFFAOYSA-N
XLogP1.02
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide (CID 107017861) is 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide is NC(=S)c1cccn(CCOC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide?
The InChIKey is XQCTYFKUSFMPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)16-5-4-14-3-1-2-6(7(13)17)8(14)15/h1-3H,4-5H2,(H2,13,17).
What are the key properties of 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide?
2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide has a molecular weight of 266.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[2-(trifluoromethoxy)ethyl]pyridine-3-carbothioamide is sourced from PubChem (CID 107017861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).