EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3NZH6TM2UN
EPA CompTox	DTXSID4064181

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3NZH6TM2UN

EPA CompTox

DTXSID4064181


InChI Key	CFWGYKRJMYXYND-UHFFFAOYSA-N
Smiles	CSc1n[nH]c(=S)s1
InChI	InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)

InChI Key

CFWGYKRJMYXYND-UHFFFAOYSA-N

Smiles

CSc1n[nH]c(=S)s1

InChI

InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)

Property Name	Value
Molecular Formula	C3H4N2S3
Molecular Weight	163.95
AlogP	1.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H4N2S3

Molecular Weight

163.95

AlogP

1.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

25.78

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	6264-40-0
NORMAN SUSDAT
FDA SRS	3NZH6TM2UN
PubChem	1241233
ChemSpider	1042223.0

Resources

Reference

CAS NUMBER

6264-40-0

NORMAN SUSDAT

FDA SRS

3NZH6TM2UN

PubChem

1241233

ChemSpider

1042223.0

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

1,3,4-THIADIAZOLE-2(3H)-THIONE, 5-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References