THIOPENTAL

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Search structure


Synonyms	Thiopental Thiopental ciii
Status
Molecule Category	Free-form
ATC	N01AF03 N05CA19
UNII	JI8Z5M7NA3
EPA CompTox	DTXSID1023653

Structure


InChI Key	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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H18N2O2S
Molecular Weight	242.34
AlogP	1.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.2
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel	-	280	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	280	-	-	-

Cross References

Resources	Reference
ChEBI	102166
ChEMBL	CHEMBL441
DrugBank	DB00599
DrugCentral	2633
FDA SRS	JI8Z5M7NA3
Human Metabolome Database	HMDB0014737
Guide to Pharmacology	2579
KEGG	C07521
PharmGKB	PA451664
PubChem	3000715
SureChEMBL	SCHEMBL1611312

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025