EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6B8475348K
EPA CompTox	DTXSID00186535

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6B8475348K

EPA CompTox

DTXSID00186535


InChI Key	DWSMAMSVZRCQMP-UHFFFAOYSA-N
Smiles	CC(=O)Nc1n[nH]c(=S)s1
InChI	InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)

InChI Key

DWSMAMSVZRCQMP-UHFFFAOYSA-N

Smiles

CC(=O)Nc1n[nH]c(=S)s1

InChI

InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)

Property Name	Value
Molecular Formula	C4H5N3O1S2
Molecular Weight	174.99
AlogP	1.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	58.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H5N3O1S2

Molecular Weight

174.99

AlogP

1.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

58.37

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	32873-56-6
NORMAN SUSDAT
FDA SRS	6B8475348K
PubChem	2723687
ChemSpider	2005887.0

Resources

Reference

CAS NUMBER

32873-56-6

NORMAN SUSDAT

FDA SRS

6B8475348K

PubChem

2723687

ChemSpider

2005887.0

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-ACETYLAMINO-5-MERCAPTO-1,3,4-THIADIAZOLE

Structure

Physicochemical Descriptors

Cross References