EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N859FE3PD7
EPA CompTox	DTXSID5065699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N859FE3PD7

EPA CompTox

DTXSID5065699


InChI Key	QXTRPGAMVIONMK-UHFFFAOYSA-N
Smiles	CCc1nnc(N)s1
InChI	InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)

InChI Key

QXTRPGAMVIONMK-UHFFFAOYSA-N

Smiles

CCc1nnc(N)s1

InChI

InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)

Property Name	Value
Molecular Formula	C4H7N3S1
Molecular Weight	129.04
AlogP	0.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.53
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H7N3S1

Molecular Weight

129.04

AlogP

0.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.53

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	14068-53-2
NORMAN SUSDAT
FDA SRS	N859FE3PD7
PubChem	26444
ChemSpider	24633.0

Resources

Reference

CAS NUMBER

14068-53-2

NORMAN SUSDAT

FDA SRS

N859FE3PD7

PubChem

26444

ChemSpider

24633.0

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-THIADIAZOL-2-AMINE, 5-ETHYL-

Structure

Physicochemical Descriptors

Cross References