EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2305SQ56Z2
EPA CompTox	DTXSID2046252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2305SQ56Z2

EPA CompTox

DTXSID2046252


InChI Key	KJKJUXGEMYCCJN-UHFFFAOYSA-N
Smiles	C(CN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCCC1
InChI	InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2

InChI Key

KJKJUXGEMYCCJN-UHFFFAOYSA-N

Smiles

C(CN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCCC1

InChI

InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2

Property Name	Value
Molecular Formula	C18H20N2S
Molecular Weight	296.13
AlogP	4.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	6.48
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H20N2S

Molecular Weight

296.13

AlogP

4.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

6.48

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84-08-2
NORMAN SUSDAT
FDA SRS	2305SQ56Z2
PubChem	10646
ChemSpider	10198.0

Resources

Reference

CAS NUMBER

84-08-2

NORMAN SUSDAT

FDA SRS

2305SQ56Z2

PubChem

10646

ChemSpider

10198.0

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

PYRATHIAZINE

Structure

Physicochemical Descriptors

Cross References