Molecular Details
DICL_CP_0307088
- 3-isothiocyanatoprop-1-ene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307088
PubChem CID
Molecular Formula
C4H5NS Molecular Weight
99.158 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
IUPAC Name
3-isothiocyanatoprop-1-ene
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
6 5 0 0 0 0 0 0 0 0999 V2000
3.2094 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 0...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 8120 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−100 to 100 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
HEK293 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
6
Rotatable Bonds
2
logP
1.2752
Complexity
30.09
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0