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

C10H11F3N2O2S — CID 107017881

IUPAC2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)6-17-5-4-15-3-1-2-7(8(14)18)9(15)16/h1-3H,4-6H2,(H2,14,18)
InChIKeyAFFANNWNWNWCPP-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.06
Rot. Bonds5

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

2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide (PubChem CID 107017881) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide
PubChem CID107017881
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)6-17-5-4-15-3-1-2-7(8(14)18)9(15)16/h1-3H,4-6H2,(H2,14,18)
InChIKeyAFFANNWNWNWCPP-UHFFFAOYSA-N
XLogP1.06
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-1-[2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide (CID 107017881) is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide is NC(=S)c1cccn(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide?
The InChIKey is AFFANNWNWNWCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-10(12,13)6-17-5-4-15-3-1-2-7(8(14)18)9(15)16/h1-3H,4-6H2,(H2,14,18).
What are the key properties of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide?
2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide has a molecular weight of 280.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carbothioamide is sourced from PubChem (CID 107017881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).