EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0091WH7STF
EPA CompTox	DTXSID0032651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0091WH7STF

EPA CompTox

DTXSID0032651


InChI Key	HFCYZXMHUIHAQI-UHFFFAOYSA-N
Smiles	O=C(Nc1cnns1)Nc1ccccc1
InChI	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

InChI Key

HFCYZXMHUIHAQI-UHFFFAOYSA-N

Smiles

O=C(Nc1cnns1)Nc1ccccc1

InChI

InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

Property Name	Value
Molecular Formula	C9H8N4O1S1
Molecular Weight	220.04
AlogP	2.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.4
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H8N4O1S1

Molecular Weight

220.04

AlogP

2.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.4

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	51707-55-2
NORMAN SUSDAT
FDA SRS	0091WH7STF
PubChem	40087
ChemSpider	36635.0

Resources

Reference

CAS NUMBER

51707-55-2

NORMAN SUSDAT

FDA SRS

0091WH7STF

PubChem

40087

ChemSpider

36635.0

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

THIDIAZURON

Structure

Physicochemical Descriptors

Cross References