EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35421N8E8W
EPA CompTox	DTXSID4057762

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35421N8E8W

EPA CompTox

DTXSID4057762


InChI Key	DVQVBLBKEXITIK-UHFFFAOYSA-N
Smiles	CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChI	InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)

InChI Key

DVQVBLBKEXITIK-UHFFFAOYSA-N

Smiles

CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1

InChI

InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)

Property Name	Value
Molecular Formula	C12H16N4O2S2
Molecular Weight	312.07
AlogP	2.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	97.97
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H16N4O2S2

Molecular Weight

312.07

AlogP

2.22

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

97.97

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	535-65-9
NORMAN SUSDAT
FDA SRS	35421N8E8W
PubChem	10811
ChemSpider	10354.0

Resources

Reference

CAS NUMBER

535-65-9

NORMAN SUSDAT

FDA SRS

35421N8E8W

PubChem

10811

ChemSpider

10354.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLYBUTHIAZOL

Structure

Physicochemical Descriptors

Cross References