4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide

C10H11F3N2OS — CID 81319278

IUPAC4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide
SMILESNC(=S)CCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-3-1-5-9(16)15(7)6-2-4-8(14)17/h1,3,5H,2,4,6H2,(H2,14,17)
InChIKeyWEMVLFMLOQGJAV-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.93
Rot. Bonds4

About 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide

4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide (PubChem CID 81319278) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide.

Molecular Properties

Compound Name4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide
PubChem CID81319278
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide
SMILESNC(=S)CCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-3-1-5-9(16)15(7)6-2-4-8(14)17/h1,3,5H,2,4,6H2,(H2,14,17)
InChIKeyWEMVLFMLOQGJAV-UHFFFAOYSA-N
XLogP1.93
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide 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 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide?
The IUPAC name of 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide (CID 81319278) is 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide.
What is the SMILES notation for 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide?
The canonical SMILES for 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide is NC(=S)CCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide?
The InChIKey is WEMVLFMLOQGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)7-3-1-5-9(16)15(7)6-2-4-8(14)17/h1,3,5H,2,4,6H2,(H2,14,17).
What are the key properties of 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide?
4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide has a molecular weight of 264.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide is sourced from PubChem (CID 81319278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).