Chemical substance record

Thiopental

76-75-5C₁₁H₁₈N₂O₂S242.344 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	76-75-5	ChEBI ↗
Molecular formula	C₁₁H₁₈N₂O₂S	ChEBI ↗
Molar mass	242.344 g/mol	ChEBI ↗
Monoisotopic mass	242.1089 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:102166	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	242.34 g/mol	PubChem ↗
Exact mass	242.10889899 Da	PubChem ↗
Computed XLogP	2.9	PubChem ↗
Topological polar surface area (Å²)	90.3	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	4	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

thiopental

IUPAC name

5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

InChIKey

IUJDSEJGGMCXSG-UHFFFAOYSA-N

SMILES

CCCC(C)C1(CC)C(=O)NC(=S)NC1=O

InChI

InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

Names & synonyms

5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

barbituratesChEBI parent class · 22693 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

anticonvulsantxenobioticsedativeintravenous anaestheticneuroprotective agentophthalmology drugenvironmental contaminantdrug allergen

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00412637 mol

Uses 242.344 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 11 atoms

54.52%

S

Sulfur · 1 atom

13.23%

O

Oxygen · 2 atoms

13.20%

N

Nitrogen · 2 atoms

11.56%

H

Hydrogen · 18 atoms

7.49%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Electroencephalographic effects of thiopentone and its enantiomers in the rat. ↗Life sciences · 2000 · PMID 10666006

Predicting blood-brain barrier permeation from three-dimensional molecular structure. ↗Journal of medicinal chemistry · 2000 Jun 1 · PMID 10841799

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:102166

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 3000715 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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