EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T3NTA8P2EZ
EPA CompTox	DTXSID60201733

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T3NTA8P2EZ

EPA CompTox

DTXSID60201733


InChI Key	SHWHBFYMRFDNDU-UHFFFAOYSA-N
Smiles	CC1(C)NC(=S)N(CC=C)C1=O
InChI	InChI=1S/C8H12N2OS/c1-4-5-10-6(11)8(2,3)9-7(10)12/h4H,1,5H2,2-3H3,(H,9,12)

InChI Key

SHWHBFYMRFDNDU-UHFFFAOYSA-N

Smiles

CC1(C)NC(=S)N(CC=C)C1=O

InChI

InChI=1S/C8H12N2OS/c1-4-5-10-6(11)8(2,3)9-7(10)12/h4H,1,5H2,2-3H3,(H,9,12)

Property Name	Value
Molecular Formula	C8H12N2O1S1
Molecular Weight	184.07
AlogP	1.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.67
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H12N2O1S1

Molecular Weight

184.07

AlogP

1.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.67

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	53517-95-6
NORMAN SUSDAT
FDA SRS	T3NTA8P2EZ
PubChem	3034733
ChemSpider	2299146.0

Resources

Reference

CAS NUMBER

53517-95-6

NORMAN SUSDAT

FDA SRS

T3NTA8P2EZ

PubChem

3034733

ChemSpider

2299146.0

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

3-ALLYL-5,5-DIMETHYL-2-THIOXOIMIDAZOLIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References