EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7NJ031HAX5
EPA CompTox	DTXSID9048562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7NJ031HAX5

EPA CompTox

DTXSID9048562


InChI Key	NVEPPWDVLBMNMB-SNAWJCMRSA-N
Smiles	CC1=C(SC=C1)/C=C/C2=NCCCN2C
InChI	InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+

InChI Key

NVEPPWDVLBMNMB-SNAWJCMRSA-N

Smiles

CC1=C(SC=C1)/C=C/C2=NCCCN2C

InChI

InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+

Property Name	Value
Molecular Formula	C12H16N2S1
Molecular Weight	220.1
AlogP	2.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	15.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16N2S1

Molecular Weight

220.1

AlogP

2.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

15.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	20574-50-9
NORMAN SUSDAT
FDA SRS	7NJ031HAX5
PubChem	5353792
ChemSpider	4510219.0

Resources

Reference

CAS NUMBER

20574-50-9

NORMAN SUSDAT

FDA SRS

7NJ031HAX5

PubChem

5353792

ChemSpider

4510219.0

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

MORANTEL

Structure

Physicochemical Descriptors

Cross References