EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2N0251U7JH

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2N0251U7JH


InChI Key	IDELNEDBPWKHGK-UHFFFAOYSA-N
Smiles	CCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChI	InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

InChI Key

IDELNEDBPWKHGK-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

Property Name	Value
Molecular Formula	C10H16N2O2S1
Molecular Weight	228.09
AlogP	2.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	65.18
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H16N2O2S1

Molecular Weight

228.09

AlogP

2.64

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

65.18

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2095-57-0
NORMAN SUSDAT
FDA SRS	2N0251U7JH
PubChem	3032373
ChemSpider	2297366.0

Resources

Reference

CAS NUMBER

2095-57-0

NORMAN SUSDAT

FDA SRS

2N0251U7JH

PubChem

3032373

ChemSpider

2297366.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIOBUTABARBITAL

Structure

Physicochemical Descriptors

Cross References