EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067306


InChI Key	JMRAYTPNXKJWAX-UHFFFAOYSA-N
Smiles	CNc1n[nH]c(=S)s1
InChI	InChI=1S/C3H5N3S2/c1-4-2-5-6-3(7)8-2/h1H3,(H,4,5)(H,6,7)

InChI Key

JMRAYTPNXKJWAX-UHFFFAOYSA-N

Smiles

CNc1n[nH]c(=S)s1

InChI

InChI=1S/C3H5N3S2/c1-4-2-5-6-3(7)8-2/h1H3,(H,4,5)(H,6,7)

Property Name	Value
Molecular Formula	C3H5N3S2
Molecular Weight	146.99
AlogP	0.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	41.04
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H5N3S2

Molecular Weight

146.99

AlogP

0.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

41.04

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	27386-01-2
NORMAN SUSDAT
PubChem	1811587
ChemSpider	1415866.0

Resources

Reference

CAS NUMBER

27386-01-2

NORMAN SUSDAT

PubChem

1811587

ChemSpider

1415866.0

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

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

Structure

Physicochemical Descriptors

Cross References