EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NC799929EM
EPA CompTox	DTXSID70148347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NC799929EM

EPA CompTox

DTXSID70148347


InChI Key	HMPUHXCGUHDVBI-UHFFFAOYSA-N
Smiles	Cc1nnc(N)s1
InChI	InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)

InChI Key

HMPUHXCGUHDVBI-UHFFFAOYSA-N

Smiles

Cc1nnc(N)s1

InChI

InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)

Property Name	Value
Molecular Formula	C3H5N3S1
Molecular Weight	115.02
AlogP	0.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	52.53
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C3H5N3S1

Molecular Weight

115.02

AlogP

0.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

52.53

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	108-33-8
NORMAN SUSDAT
FDA SRS	NC799929EM
PubChem	66949
ChemSpider	60308.0

Resources

Reference

CAS NUMBER

108-33-8

NORMAN SUSDAT

FDA SRS

NC799929EM

PubChem

66949

ChemSpider

60308.0

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-AMINO-5-METHYL-

Structure

Physicochemical Descriptors

Cross References