EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50193931

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50193931


InChI Key	OSNBUGBUMPTDKE-UHFFFAOYSA-N
Smiles	CC(C)c1nnc(s1)C(C)C
InChI	InChI=1S/C8H14N2S/c1-5(2)7-9-10-8(11-7)6(3)4/h5-6H,1-4H3

InChI Key

OSNBUGBUMPTDKE-UHFFFAOYSA-N

Smiles

CC(C)c1nnc(s1)C(C)C

InChI

InChI=1S/C8H14N2S/c1-5(2)7-9-10-8(11-7)6(3)4/h5-6H,1-4H3

Property Name	Value
Molecular Formula	C8H14N2S1
Molecular Weight	170.09
AlogP	2.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H14N2S1

Molecular Weight

170.09

AlogP

2.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	40928-83-4
NORMAN SUSDAT
PubChem	6451666
ChemSpider	4954124.0

Resources

Reference

CAS NUMBER

40928-83-4

NORMAN SUSDAT

PubChem

6451666

ChemSpider

4954124.0

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

2,5-DIISOPROPYL-1,3,4-THIADIAZOLE

Structure

Physicochemical Descriptors

Cross References