EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A586128A8M
EPA CompTox	DTXSID7042067

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A586128A8M

EPA CompTox

DTXSID7042067


InChI Key	MZTLOILRKLUURT-UHFFFAOYSA-N
Smiles	CSC1=NN=C(C(=O)N1N=CC(C)C)C(C)(C)C
InChI	InChI=1/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3

InChI Key

MZTLOILRKLUURT-UHFFFAOYSA-N

Smiles

CSC1=NN=C(C(=O)N1N=CC(C)C)C(C)(C)C

InChI

InChI=1/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3

Property Name	Value
Molecular Formula	C12H20N4OS
Molecular Weight	268.14
AlogP	2.15
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	60.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H20N4OS

Molecular Weight

268.14

AlogP

2.15

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

60.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	57052-04-7
NORMAN SUSDAT
FDA SRS	A586128A8M

Resources

Reference

CAS NUMBER

57052-04-7

NORMAN SUSDAT

FDA SRS

A586128A8M

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

4-ISOBUTYLIDENAMINO-6-TERT-BUTYL-3-METHYLTHIO-1,2,4-TRIAZIN-5-ONE

Structure

Physicochemical Descriptors

Cross References