EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20180010

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20180010


InChI Key	BBJPZPLAZVZTGR-UHFFFAOYSA-N
Smiles	CNC(=O)N(C)c1nnc(s1)C(F)(F)F
InChI	InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)

InChI Key

BBJPZPLAZVZTGR-UHFFFAOYSA-N

Smiles

CNC(=O)N(C)c1nnc(s1)C(F)(F)F

InChI

InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)

Property Name	Value
Molecular Formula	C6H7F3N4O1S1
Molecular Weight	240.03
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	61.61
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H7F3N4O1S1

Molecular Weight

240.03

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

61.61

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	25366-23-8
NORMAN SUSDAT
PubChem	32921
ChemSpider	30487.0

Resources

Reference

CAS NUMBER

25366-23-8

NORMAN SUSDAT

PubChem

32921

ChemSpider

30487.0

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

2-(N,N'-DIMETHYLUREIDO)-5-TRIFLUOROMETHYL-1,3,4-THIADIAZOLE

Structure

Physicochemical Descriptors

Cross References