NAV

Benzylthiouracil

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Benzylthiouracil
DrugBank Accession Number
DB13804
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 218.27
Monoisotopic: 218.051384124
Chemical Formula
C11H10N2OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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.
DrugInteraction
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AbciximabBenzylthiouracil may increase the anticoagulant activities of Abciximab.
AcalabrutinibThe therapeutic efficacy of Benzylthiouracil can be decreased when used in combination with Acalabrutinib.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Benzylthiouracil.
AcenocoumarolBenzylthiouracil may increase the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Benzylthiouracil.
Food Interactions
Not Available

Categories

ATC Codes
H03BA03 — Benzylthiouracil
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyrimidones
Alternative Parents
Pyrimidinethiones / 2-Thiopyrimidines / Hydropyrimidines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Thioureas / Lactams / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
2-thiopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety / Organic nitrogen compound
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PZ35LUM333
CAS number
6336-50-1
InChI Key
PNXBXCRWXNESOV-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
IUPAC Name
6-benzyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
SMILES
O=C1NC(=S)NC(CC2=CC=CC=C2)=C1

References

General References
Not Available
ChemSpider
597542
RxNav
19084
ChEBI
134902
ChEMBL
CHEMBL1491306
ZINC
ZINC000008580452
Wikipedia
Benzylthiouracil

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0504 mg/mLALOGPS
logP2.06ALOGPS
logP1.89Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.09Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.13 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity64.4 m3·mol-1Chemaxon
Polarizability22.27 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014l-5940000000-20fb733d69b10aacd536
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-a96128e658f64e745377
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1980000000-2363ebc77ca2596afe76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3090000000-648f6ef5d333a6b65838
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9600000000-c4984780ebf9dffc89e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9500000000-ea3c4e162af544466b78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-9700000000-5cce2d805d58aa9c0e17
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]-145.19936
predicted
DeepCCS 1.0 (2019)
[M+H]+147.56737
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.38673
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at June 12, 2020 16:53