EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7V2MB942S8
EPA CompTox	DTXSID40241354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7V2MB942S8

EPA CompTox

DTXSID40241354


InChI Key	NYAPNLOFIICOGE-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)Nc1nc(=S)[nH]n1c1ccccc1
InChI	InChI=1S/C18H26N4OS/c1-2-3-4-5-6-7-11-14-16(23)19-17-20-18(24)21-22(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H2,19,20,21,23,24)

InChI Key

NYAPNLOFIICOGE-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)Nc1nc(=S)[nH]n1c1ccccc1

InChI

InChI=1S/C18H26N4OS/c1-2-3-4-5-6-7-11-14-16(23)19-17-20-18(24)21-22(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H2,19,20,21,23,24)

Property Name	Value
Molecular Formula	C18H26N4O1S1
Molecular Weight	346.18
AlogP	5.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	63.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H26N4O1S1

Molecular Weight

346.18

AlogP

5.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

63.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94276-02-5
NORMAN SUSDAT
FDA SRS	7V2MB942S8
PubChem	11971362
ChemSpider	10144743.0

Resources

Reference

CAS NUMBER

94276-02-5

NORMAN SUSDAT

FDA SRS

7V2MB942S8

PubChem

11971362

ChemSpider

10144743.0

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

N-(2,5-DIHYDRO-2-PHENYL-5-THIOXO-1H-1,2,4-TRIAZOL-3-YL)DECAN-1-AMIDE

Structure

Physicochemical Descriptors

Cross References