EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9ZVH61E78
EPA CompTox	DTXSID4070902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9ZVH61E78

EPA CompTox

DTXSID4070902


InChI Key	MUSIVZZZFRJWGI-UHFFFAOYSA-N
Smiles	CSc1c(nccn1)C(C)C
InChI	InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

InChI Key

MUSIVZZZFRJWGI-UHFFFAOYSA-N

Smiles

CSc1c(nccn1)C(C)C

InChI

InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C8H12N2S1
Molecular Weight	168.07
AlogP	2.32
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

C8H12N2S1

Molecular Weight

168.07

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	67952-59-4
NORMAN SUSDAT
FDA SRS	W9ZVH61E78
PubChem	106216
ChemSpider	95667.0

Resources

Reference

CAS NUMBER

67952-59-4

NORMAN SUSDAT

FDA SRS

W9ZVH61E78

PubChem

106216

ChemSpider

95667.0

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...

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Last update: Monday, 3 November 2025

PYRAZINE, 2-(1-METHYLETHYL)-3-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References