EcoDrugPlus


Synonyms	S-4-Chlorobenzyl Diethylcarbamothioate
Molecule Category	Free-form
UNII	90LN6Y7I7H
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 ...

Synonyms

S-4-Chlorobenzyl Diethylcarbamothioate

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	QHTQREMOGMZHJV-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)SCc1ccc(Cl)cc1
InChI	InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

QHTQREMOGMZHJV-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)SCc1ccc(Cl)cc1

InChI

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H16ClNOS
Molecular Weight	257.78
AlogP	3.73
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	45.61
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16ClNOS

Molecular Weight

257.78

AlogP

3.73

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

45.61

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

16.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Zea mays	-	436515832.24	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Zea mays

436515832.24

Resources	Reference
ChEMBL	CHEMBL388559
FDA SRS	90LN6Y7I7H
PubChem	34192
SureChEMBL	SCHEMBL65110
ZINC	ZINC04655103

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...

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Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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