EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2073641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2073641


InChI Key	KOKBUARVIJVMMM-UHFFFAOYSA-N
Smiles	CCSc1nc(=O)n(CC(C)(C)C)c(=O)n1N
InChI	InChI=1S/C10H18N4O2S/c1-5-17-8-12-7(15)13(6-10(2,3)4)9(16)14(8)11/h5-6,11H2,1-4H3

InChI Key

KOKBUARVIJVMMM-UHFFFAOYSA-N

Smiles

CCSc1nc(=O)n(CC(C)(C)C)c(=O)n1N

InChI

InChI=1S/C10H18N4O2S/c1-5-17-8-12-7(15)13(6-10(2,3)4)9(16)14(8)11/h5-6,11H2,1-4H3

Property Name	Value
Molecular Formula	C10H18N4O2S1
Molecular Weight	258.12
AlogP	0.28
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	82.91
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H18N4O2S1

Molecular Weight

258.12

AlogP

0.28

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

82.91

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	78168-93-1
NORMAN SUSDAT
PubChem	156901
ChemSpider	138115.0

Resources

Reference

CAS NUMBER

78168-93-1

NORMAN SUSDAT

PubChem

156901

ChemSpider

138115.0

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...

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Last update: Monday, 3 November 2025

1,3,5-TRIAZINE-2,4(1H,3H)-DIONE, 1-AMINO-3-(2,2-DIMETHYLPROPYL)-6-(ETHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References