EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4N3Y41JML
EPA CompTox	DTXSID00893656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4N3Y41JML

EPA CompTox

DTXSID00893656


InChI Key	DRRYZHHKWSHHFT-UHFFFAOYSA-N
Smiles	NC1CCc2nc(N)sc2C1
InChI	InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)

InChI Key

DRRYZHHKWSHHFT-UHFFFAOYSA-N

Smiles

NC1CCc2nc(N)sc2C1

InChI

InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)

Property Name	Value
Molecular Formula	C7H11N3S1
Molecular Weight	169.07
AlogP	0.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Polar Surface Area	65.66
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H11N3S1

Molecular Weight

169.07

AlogP

0.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Polar Surface Area

65.66

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	106092-09-5
NORMAN SUSDAT
FDA SRS	J4N3Y41JML
PubChem	10329721
ChemSpider	8505182.0

Resources

Reference

CAS NUMBER

106092-09-5

NORMAN SUSDAT

FDA SRS

J4N3Y41JML

PubChem

10329721

ChemSpider

8505182.0

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

2,6-DIAMINO-4,5,6,7-TETRAHYDROBENZOTHIAZOLE, (S)-

Structure

Physicochemical Descriptors

Cross References