EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JP7G58LX4U
EPA CompTox	DTXSID30171419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JP7G58LX4U

EPA CompTox

DTXSID30171419


InChI Key	OGWXHSCYJOUWCU-UHFFFAOYSA-N
Smiles	CN(C)CCCn1sc2c(cccc2)c1=O
InChI	InChI=1S/C12H16N2OS/c1-13(2)8-5-9-14-12(15)10-6-3-4-7-11(10)16-14/h3-4,6-7H,5,8-9H2,1-2H3

InChI Key

OGWXHSCYJOUWCU-UHFFFAOYSA-N

Smiles

CN(C)CCCn1sc2c(cccc2)c1=O

InChI

InChI=1S/C12H16N2OS/c1-13(2)8-5-9-14-12(15)10-6-3-4-7-11(10)16-14/h3-4,6-7H,5,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C12H16N2O1S1
Molecular Weight	236.1
AlogP	2.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	25.24
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16N2O1S1

Molecular Weight

236.1

AlogP

2.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

25.24

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	18339-14-5
NORMAN SUSDAT
FDA SRS	JP7G58LX4U
PubChem	87588
ChemSpider	79015.0

Resources

Reference

CAS NUMBER

18339-14-5

NORMAN SUSDAT

FDA SRS

JP7G58LX4U

PubChem

87588

ChemSpider

79015.0

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

2-(3-(DIMETHYLAMINO)PROPYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE

Structure

Physicochemical Descriptors

Cross References