EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9066918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9066918


InChI Key	GOUKSYJATNOEID-UHFFFAOYSA-N
Smiles	CCNc1nc(=S)nc([nH]1)N(CC)CC
InChI	InChI=1S/C9H17N5S/c1-4-10-7-11-8(13-9(15)12-7)14(5-2)6-3/h4-6H2,1-3H3,(H2,10,11,12,13,15)

InChI Key

GOUKSYJATNOEID-UHFFFAOYSA-N

Smiles

CCNc1nc(=S)nc([nH]1)N(CC)CC

InChI

InChI=1S/C9H17N5S/c1-4-10-7-11-8(13-9(15)12-7)14(5-2)6-3/h4-6H2,1-3H3,(H2,10,11,12,13,15)

Property Name	Value
Molecular Formula	C9H17N5S1
Molecular Weight	227.12
AlogP	0.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.17
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H17N5S1

Molecular Weight

227.12

AlogP

0.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.17

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	23613-02-7
NORMAN SUSDAT
PubChem	3034344
ChemSpider	2298822.0

Resources

Reference

CAS NUMBER

23613-02-7

NORMAN SUSDAT

PubChem

3034344

ChemSpider

2298822.0

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(1H)-THIONE, 4-(DIETHYLAMINO)-6-(ETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References