N-Phenylthiourea

Identification

Name
N-Phenylthiourea
Accession Number
DB03694  (EXPT03208)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
6F82C6Q54C
CAS number
Not Available
Weight
Average: 152.217
Monoisotopic: 152.040818956
Chemical Formula
C7H8N2S
InChI Key
FULZLIGZKMKICU-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
IUPAC Name
phenylthiourea
SMILES
NC(=S)NC1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
676454
PubChem Substance
46506615
ChemSpider
589165
BindingDB
50240041
ChEBI
46261
ChEMBL
CHEMBL263376
HET
URS
PDB Entries
1bug / 5m8s / 5phf

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 Solubility0.904 mg/mLALOGPS
logP0.57ALOGPS
logP1.77ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.59 m3·mol-1ChemAxon
Polarizability16.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8834
Blood Brain Barrier+0.8919
Caco-2 permeable+0.5304
P-glycoprotein substrateNon-substrate0.8611
P-glycoprotein inhibitor INon-inhibitor0.9696
P-glycoprotein inhibitor IINon-inhibitor0.9867
Renal organic cation transporterNon-inhibitor0.8956
CYP450 2C9 substrateNon-substrate0.8042
CYP450 2D6 substrateNon-substrate0.8133
CYP450 3A4 substrateNon-substrate0.8555
CYP450 1A2 substrateInhibitor0.7121
CYP450 2C9 inhibitorNon-inhibitor0.678
CYP450 2D6 inhibitorNon-inhibitor0.9672
CYP450 2C19 inhibitorNon-inhibitor0.6379
CYP450 3A4 inhibitorNon-inhibitor0.8634
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.564
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.7331
BiodegradationNot ready biodegradable0.9366
Rat acute toxicity3.7127 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9593
hERG inhibition (predictor II)Non-inhibitor0.9584
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 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 n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylthioureas
Direct Parent
N-phenylthioureas
Alternative Parents
Thioureas / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
N-phenylthiourea / Thiourea / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
thioureas (CHEBI:46261)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:41