EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W4AJ68232E
EPA CompTox	DTXSID20233878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W4AJ68232E

EPA CompTox

DTXSID20233878


InChI Key	IZYGCWIXHKMALW-UHFFFAOYSA-N
Smiles	Cc1ncc([nH]1)C(=S)S
InChI	InChI=1S/C5H6N2S2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)

InChI Key

IZYGCWIXHKMALW-UHFFFAOYSA-N

Smiles

Cc1ncc([nH]1)C(=S)S

InChI

InChI=1S/C5H6N2S2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)

Property Name	Value
Molecular Formula	C5H6N2S2
Molecular Weight	158.0
AlogP	1.32
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	28.68
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6N2S2

Molecular Weight

158.0

AlogP

1.32

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

28.68

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	84824-77-1
NORMAN SUSDAT
FDA SRS	W4AJ68232E
PubChem	3020151
ChemSpider	2287128.0

Resources

Reference

CAS NUMBER

84824-77-1

NORMAN SUSDAT

FDA SRS

W4AJ68232E

PubChem

3020151

ChemSpider

2287128.0

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-METHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID

Structure

Physicochemical Descriptors

Cross References