NAV

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

Identification

Generic Name
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea
DrugBank Accession Number
DB02991
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 248.268
Monoisotopic: 248.059503667
Chemical Formula
C10H11F3N2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Hydrocarbon derivative / Isothiourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organofluoride / Organohalogen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
3311
PubChem Substance
46505446
ChemSpider
3195
BindingDB
50058464
ChEMBL
CHEMBL323542
ZINC
ZINC000003872533
PDBe Ligand
TFM
PDB Entries
1k2u

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-03g0-7930000000-ae66900b7edbcea8305a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1090000000-25f47d4b309d2f327597
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9020000000-bf6d1b5af8d222c809af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-64f178c364e1ea0ee2bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9410000000-31057f72bd478a8899c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01dr-1910000000-c1c04845abbcc57078b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9410000000-4fbdb609f00c7371dcea
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.21445
predicted
DeepCCS 1.0 (2019)
[M+H]+161.57245
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.66559
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nitric oxide synthase, brain
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52