Molecular Details
DICL_CP_0320250
- 1-butyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320250
PubChem CID
Molecular Formula
C13H20N2O2S Molecular Weight
268.382 g/mol
Synonyms/Alias
[CHEMBL311678; BDBM50231214]
InChI Key
UAEYNQSGSMMUSL-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O2S/c1-3-4-7-14-13(18)15-9-10-5-6-11(16)12(8-10)17-2/h5-6,8,16H,3-4,7,9H2,1-2H3,(H2...
IUPAC Name
1-butyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CAS Number
461000-66-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 38 0 0 0 0 0 0 0 0999 V2000
5.5280 0.9385 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -0.3346 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 -0.841...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 1/2/4
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 9480 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Guinea Pig
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
6
logP
2.165
Complexity
77.0072
TPSA (Ų)
53.52
H-Bond Donors
3
H-Bond Acceptors
3
Ring Count
1