EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36K5FIS2LA
EPA CompTox	DTXSID40936955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36K5FIS2LA

EPA CompTox

DTXSID40936955


InChI Key	CVSDWQMCDSGZPD-UHFFFAOYSA-N
Smiles	CC(=O)C1=CSCCN1
InChI	InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h2-4H2,1H3

InChI Key

CVSDWQMCDSGZPD-UHFFFAOYSA-N

Smiles

CC(=O)C1=CSCCN1

InChI

InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h2-4H2,1H3

Property Name	Value
Molecular Formula	C6H9N1O1S1
Molecular Weight	143.04
AlogP	0.76
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H9N1O1S1

Molecular Weight

143.04

AlogP

0.76

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	164524-93-0
NORMAN SUSDAT
FDA SRS	36K5FIS2LA

Resources

Reference

CAS NUMBER

164524-93-0

NORMAN SUSDAT

FDA SRS

36K5FIS2LA

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

5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE

Structure

Physicochemical Descriptors

Cross References