EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U3EHH5Z5DV
EPA CompTox	DTXSID40219912

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U3EHH5Z5DV

EPA CompTox

DTXSID40219912


InChI Key	VVWCJSVUWOIXAD-UHFFFAOYSA-N
Smiles	CCC(=O)NC(=S)N
InChI	InChI=1S/C4H8N2OS/c1-2-3(7)6-4(5)8/h2H2,1H3,(H3,5,6,7,8)

InChI Key

VVWCJSVUWOIXAD-UHFFFAOYSA-N

Smiles

CCC(=O)NC(=S)N

InChI

InChI=1S/C4H8N2OS/c1-2-3(7)6-4(5)8/h2H2,1H3,(H3,5,6,7,8)

Property Name	Value
Molecular Formula	C4H8N2O1S1
Molecular Weight	132.04
AlogP	1.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	56.44
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H8N2O1S1

Molecular Weight

132.04

AlogP

1.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

56.44

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	6965-57-7
NORMAN SUSDAT
FDA SRS	U3EHH5Z5DV
PubChem	3034191
ChemSpider	2298698.0

Resources

Reference

CAS NUMBER

6965-57-7

NORMAN SUSDAT

FDA SRS

U3EHH5Z5DV

PubChem

3034191

ChemSpider

2298698.0

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-(AMINOTHIOXOMETHYL)PROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References