EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KQD52QD3XX
EPA CompTox	DTXSID0067478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KQD52QD3XX

EPA CompTox

DTXSID0067478


InChI Key	IXDGHAZCSMVIFX-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1
InChI	InChI=1S/C11H20N4S2/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h3-8H2,1-2H3,(H2,12,13,14,16,17)

InChI Key

IXDGHAZCSMVIFX-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1

InChI

InChI=1S/C11H20N4S2/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h3-8H2,1-2H3,(H2,12,13,14,16,17)

Property Name	Value
Molecular Formula	C11H20N4S2
Molecular Weight	272.11
AlogP	2.86
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	41.91
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H20N4S2

Molecular Weight

272.11

AlogP

2.86

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

41.91

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	29529-99-5
NORMAN SUSDAT
FDA SRS	KQD52QD3XX
PubChem	3035346
ChemSpider	2299621.0

Resources

Reference

CAS NUMBER

29529-99-5

NORMAN SUSDAT

FDA SRS

KQD52QD3XX

PubChem

3035346

ChemSpider

2299621.0

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

1,3,5-TRIAZINE-2,4(1H,3H)-DITHIONE, 6-(DIBUTYLAMINO)-

Structure

Physicochemical Descriptors

Cross References