EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M0G5E4GKE3
EPA CompTox	DTXSID0027981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M0G5E4GKE3

EPA CompTox

DTXSID0027981


InChI Key	OFKAVNQBCRJBJE-UHFFFAOYSA-N
Smiles	CC(C)(C)c1n[nH]c(=S)n(N)c1=O
InChI	InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)

InChI Key

OFKAVNQBCRJBJE-UHFFFAOYSA-N

Smiles

CC(C)(C)c1n[nH]c(=S)n(N)c1=O

InChI

InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)

Property Name	Value
Molecular Formula	C7H12N4O1S1
Molecular Weight	200.07
AlogP	-0.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	73.8
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H12N4O1S1

Molecular Weight

200.07

AlogP

-0.06

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

73.8

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	33509-43-2
NORMAN SUSDAT
FDA SRS	M0G5E4GKE3
PubChem	676486
ChemSpider	589194.0

Resources

Reference

CAS NUMBER

33509-43-2

NORMAN SUSDAT

FDA SRS

M0G5E4GKE3

PubChem

676486

ChemSpider

589194.0

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

4-AMINO-6-TERT-BUTYL-3-THIOXO-3,4-DIHYDRO-1,2,4-TRIAZIN-5(2H)-ONE

Structure

Physicochemical Descriptors

Cross References