ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL345768
CHEMBL345768
Compound Name THIOURACIL
ChEMBL Synonyms THIOURACIL
Max Phase 0
Trade Names
Molecular Formula C4H4N2OS

Additional synonyms for CHEMBL345768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=S)NC=C1
Standard InChI InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Standard InChI Key ZEMGGZBWXRYJHK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL345768

Molecule Features

CHEMBL345768 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov THIOURACIL
The Cochrane Collaboration THIOURACIL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
128.2 128.0044 0.08 0 73.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.46 - -.28 -.44 0 8 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL345768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZEMGGZBWXRYJHK-UHFFFAOYSA-N
PubChem SID: 144204971 SID: 144209616 SID: 144213272 SID: 170466804 SID: 26748875
Wikipedia Thiouracil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL345768



ACToR 141-90-2
ChEBI 348530
DrugCentral 2640
eMolecules 512030 711858 13122190
EPA CompTox Dashboard DTXSID4021347
FDA SRS 59X161SCYL
IBM Patent System 93C223DF8E17F0C51A18293C5FB2E553
KEGG Ligand C19304
Mcule MCULE-8341460410
Metabolights MTBLC348530
MolPort MolPort-001-785-696 MolPort-004-758-315 MolPort-004-758-322 MolPort-001-762-546
Nikkaji J9.741A
NMRShiftDB 10016332
PDBe TUL
PubChem 1269845
PubChem: Thomson Pharma 15146591 15016570
Selleck 2-thiouracil
SureChEMBL SCHEMBL9172
ZINC ZINC000005127810

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZEMGGZBWXRYJHK-UHFFFAOYSA-N spacer
spacer