Buthalital Sodium
PubChem CID
23690453
Structure
Molecular Formula
Synonyms
- Buthalital sodium
- Baytenal
- Transithal
- Ulbreval
- Sodium buthalital
Molecular Weight
262.31 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2008-02-05
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
sodium;5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
APSWQQYXFMUODF-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)CC1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H15N2NaO2S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
510-90-7
- baytinal
- buthalital
- Buthalital sodium
- Baytenal
- Transithal
- Ulbreval
- Sodium buthalital
- Sodium buthaliton
- Buthalitone sodium
- Sodium buthalitone
- Thialbutone sodium
- Thialisobumalnatrium
- Baytinal
- Butalital sodico
- Buthalital sodique
- Buthalitalum natricum
- 510-90-7
- Butalital sodico [INN-Spanish]
- Buthalital sodique [INN-French]
- Buthalitalum natricum [INN-Latin]
- UNII-810E8N9VUG
- Buthalital sodium [INN:BAN]
- Buthalital sodium [INN]
- Sodium 5,5-allyl-(2'-methylpropyl)thiobarbiturate
- 5-Allyl-5-isobutyl-2-thiobarbituric acid sodium salt
- 810E8N9VUG
- 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(2-methylpropyl)-5-(2-propenyl)-2-thioxo-, sodium salt
- BARBITURIC ACID, 5-ALLYL-5-ISOBUTYL-2-THIO-, SODIUM SALT
- sodium;5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
- Butalital sodico (INN-Spanish)
- Buthalital sodique (INN-French)
- Buthalitalum natricum (INN-Latin)
- SODIUM 5-(2-METHYLPROPYL)-6-OXO-5-PROP-2-ENYL-2-SULFANYLIDENE-PYRIMIDIN-4-OLATE
- BUTHALITAL SODIUM SALT [MI]
- SODIUM 5-ALLYL-5-ISOBUTYL-2-THIOBARBITURATE
- butalital de sodio
- SCHEMBL666367
- Q5002513
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
262.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
262.07519318 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
262.07519318 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
59.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
368
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=APSWQQYXFMUODF-UHFFFAOYSA-M
- ChemIDplusButhalital sodium [INN:BAN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000510907ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Wikidatabuthalital sodiumhttps://www.wikidata.org/wiki/Q5002513
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- PATENTSCOPE (WIPO)SID 389067362https://pubchem.ncbi.nlm.nih.gov/substance/389067362
CONTENTS