EcoDrugPlus


Molecule Category	Free-form
UNII	R7PI3287F4
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GUVLYNGULCJVDO-UHFFFAOYSA-N
Smiles	CCCN(CCC)C(=O)SCC
InChI	InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

InChI Key

GUVLYNGULCJVDO-UHFFFAOYSA-N

Smiles

CCCN(CCC)C(=O)SCC

InChI

InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

Property Name	Value
Molecular Formula	C9H19NOS
Molecular Weight	189.32
AlogP	2.87
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	45.61
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H19NOS

Molecular Weight

189.32

AlogP

2.87

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

45.61

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Zea mays	-	109647819.61	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Zea mays

109647819.61

Resources	Reference
ChEMBL	CHEMBL1371350
FDA SRS	R7PI3287F4
PubChem	12968
SureChEMBL	SCHEMBL66482
ZINC	ZINC01532147

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

S-ETHYL DIPROPYLCARBAMOTHIOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References