EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CTH1TK4P2V
EPA CompTox	DTXSID40879419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CTH1TK4P2V

EPA CompTox

DTXSID40879419


InChI Key	UYHCMAZIKNVDSX-UXBLZVDNSA-N
Smiles	S=C(N)NN=CC=1C=CC=CC1
InChI	InChI=1/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)

InChI Key

UYHCMAZIKNVDSX-UXBLZVDNSA-N

Smiles

S=C(N)NN=CC=1C=CC=CC1

InChI

InChI=1/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)

Property Name	Value
Molecular Formula	C8H9N3S
Molecular Weight	179.05
AlogP	1.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	48.24
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N3S

Molecular Weight

179.05

AlogP

1.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

48.24

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94794-26-0
NORMAN SUSDAT
FDA SRS	CTH1TK4P2V
PubChem	5711036

Resources

Reference

CAS NUMBER

94794-26-0

NORMAN SUSDAT

FDA SRS

CTH1TK4P2V

PubChem

5711036

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

BENZALDEHYDE THIOSEMICARBAZONE

Structure

Physicochemical Descriptors

Cross References