Molecular Details
DICL_CP_0309788
- 6-(trifluoromethyl)pyridine-3-thiol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309788
PubChem CID
Molecular Formula
C6H4F3NS Molecular Weight
179.166 g/mol
Synonyms/Alias
[6-(trifluoromethyl)pyridine-3-thiol; 677772-36-0; 6-(Trifluoromethyl)-3-pyridinethiol; 6-trifluoromethylpyridine-3-thiol; 6-Trifluoromethyl-pyridine-3-thiol; 5-Mercapto-2-(trifluoromethyl)pyridine; S...
InChI Key
DDJLPQOYDGYFNZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)5-2-1-4(11)3-10-5/h1-3,11H
IUPAC Name
6-(trifluoromethyl)pyridine-3-thiol
CAS Number
1444006-79-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
11 11 0 0 0 0 0 0 0 0999 V2000
1.7045 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 0...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 4
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 55 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorescence assay
Test Species
BHK/AC9 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US11260049
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
0
logP
2.3891
Complexity
36.491
TPSA (Ų)
12.89
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1