S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

Identification

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Name
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea
Accession Number
DB02991  (EXPT03044)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 248.268
Monoisotopic: 248.059503667
Chemical Formula
C10H11F3N2S
InChI Key
LCMOXIFARISMOH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
IUPAC Name
(E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide
SMILES
CCS\C(N)=N\C1=CC=C(C=C1)C(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, brainNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3311
PubChem Substance
46505446
ChemSpider
3195
BindingDB
50058464
ChEMBL
CHEMBL323542
HET
TFM
PDB Entries
1k2u

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0353 mg/mLALOGPS
logP3.41ALOGPS
logP3.59ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)6.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.38 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.02 m3·mol-1ChemAxon
Polarizability22.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9861
Blood Brain Barrier+0.964
Caco-2 permeable+0.5358
P-glycoprotein substrateNon-substrate0.7851
P-glycoprotein inhibitor INon-inhibitor0.872
P-glycoprotein inhibitor IINon-inhibitor0.8676
Renal organic cation transporterNon-inhibitor0.8052
CYP450 2C9 substrateNon-substrate0.803
CYP450 2D6 substrateNon-substrate0.7451
CYP450 3A4 substrateNon-substrate0.7444
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorInhibitor0.5514
CYP450 3A4 inhibitorNon-inhibitor0.8829
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5358
Ames testNon AMES toxic0.6863
CarcinogenicityNon-carcinogens0.5924
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.8606
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Isothioureas / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Trifluoromethylbenzene / Isothiourea / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Sulfenyl compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
Gene Name
NOS1
Uniprot ID
P29475
Uniprot Name
Nitric oxide synthase, brain
Molecular Weight
160969.095 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:43