EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C3U604L47F
EPA CompTox	DTXSID6044480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C3U604L47F

EPA CompTox

DTXSID6044480


InChI Key	FQUDPIIGGVBZEQ-UHFFFAOYSA-N
Smiles	CC(=NNC(=S)N)C
InChI	InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

InChI Key

FQUDPIIGGVBZEQ-UHFFFAOYSA-N

Smiles

CC(=NNC(=S)N)C

InChI

InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

Property Name	Value
Molecular Formula	C4H9N3S1
Molecular Weight	131.05
AlogP	0.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	48.24
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H9N3S1

Molecular Weight

131.05

AlogP

0.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

48.24

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1752-30-3
NORMAN SUSDAT
FDA SRS	C3U604L47F
PubChem	2770166
ChemSpider	2050659.0

Resources

Reference

CAS NUMBER

1752-30-3

NORMAN SUSDAT

FDA SRS

C3U604L47F

PubChem

2770166

ChemSpider

2050659.0

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

ACETONE THIOSEMICARBAZIDE

Structure

Physicochemical Descriptors

Cross References