NAV

Methylthiouracil

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

Identification

Generic Name
Methylthiouracil
DrugBank Accession Number
DB13644
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 142.18
Monoisotopic: 142.020083995
Chemical Formula
C5H6N2OS
Synonyms
  • Methylthiouracil
  • Methylthiouracile
  • Methylthiouracilum
  • Metiltiouracilo
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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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interactions in your software
AbciximabMethylthiouracil may increase the anticoagulant activities of Abciximab.
AcalabrutinibThe therapeutic efficacy of Methylthiouracil can be decreased when used in combination with Acalabrutinib.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Methylthiouracil.
AcenocoumarolMethylthiouracil may increase the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Methylthiouracil.
Food Interactions
Not Available

Categories

ATC Codes
H03BA01 — Methylthiouracil
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 / Vinylogous amides / Heteroaromatic compounds / Thioureas / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
2-thiopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 9 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
9,11,15-octadecatrienoic acid (CHEBI:82346)
Affected organisms
Not Available

Chemical Identifiers

UNII
QW24888U5F
CAS number
56-04-2
InChI Key
HWGBHCRJGXAGEU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
IUPAC Name
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
SMILES
CC1=CC(=O)NC(=S)N1

References

General References
Not Available
KEGG Compound
C19265
ChemSpider
580871
BindingDB
50239994
ChEBI
82346
ChEMBL
CHEMBL1330588
ZINC
ZINC000005037820
Wikipedia
Methylthiouracil

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 Solubility1.9 mg/mLALOGPS
logP0.44ALOGPS
logP0.24Chemaxon
logS-1.9ALOGPS
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 Count0Chemaxon
Refractivity39.78 m3·mol-1Chemaxon
Polarizability13.76 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-0900000000-9b7f1392db0bf9036b8f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004l-0900000000-0650770fffdba64eb741
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-ab23a56fccdfac007200
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-8adaad2c398863257a6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-c241108a11334f106767
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-74a6efa0b184582e3f54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-3799a0efd44d41038956
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5l-9100000000-f8b2d7622b00a582ba46
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]-125.8803263
predicted
DarkChem Lite v0.1.0
[M-H]-126.0800263
predicted
DarkChem Lite v0.1.0
[M-H]-126.393234
predicted
DeepCCS 1.0 (2019)
[M+H]+127.1347263
predicted
DarkChem Lite v0.1.0
[M+H]+127.0500263
predicted
DarkChem Lite v0.1.0
[M+H]+130.13081
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.3915263
predicted
DarkChem Lite v0.1.0
[M+Na]+126.4026263
predicted
DarkChem Lite v0.1.0
[M+Na]+139.1045
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54