EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7HW3493EP6
EPA CompTox	DTXSID60182730

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7HW3493EP6

EPA CompTox

DTXSID60182730


InChI Key	FKZMOBHJSKHLCS-UHFFFAOYSA-N
Smiles	C1CCN(CC1)c1nc2ccccc2s1
InChI	InChI=1S/C12H14N2S/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

InChI Key

FKZMOBHJSKHLCS-UHFFFAOYSA-N

Smiles

C1CCN(CC1)c1nc2ccccc2s1

InChI

InChI=1S/C12H14N2S/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

Property Name	Value
Molecular Formula	C12H14N2S1
Molecular Weight	218.09
AlogP	3.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	16.13
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H14N2S1

Molecular Weight

218.09

AlogP

3.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

16.13

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2851-08-3
NORMAN SUSDAT
FDA SRS	7HW3493EP6
PubChem	76105
ChemSpider	68591.0

Resources

Reference

CAS NUMBER

2851-08-3

NORMAN SUSDAT

FDA SRS

7HW3493EP6

PubChem

76105

ChemSpider

68591.0

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

2-PIPERIDINOBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References