EcoDrugPlus


Synonyms	PT-115
Molecule Category	Free-form
UNII	03EG2FI7DG
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

PT-115

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	HINMFTUIHCBZCY-UHFFFAOYSA-N
Smiles	COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChI	InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)

InChI Key

HINMFTUIHCBZCY-UHFFFAOYSA-N

Smiles

COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F

InChI

InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)

Property Name	Value
Molecular Formula	C15H14BrF2N3OS
Molecular Weight	402.26
AlogP	4.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	78.27
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H14BrF2N3OS

Molecular Weight

402.26

AlogP

4.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

78.27

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	149488-76-6
ChEMBL	CHEMBL398890
FDA SRS	03EG2FI7DG
SureChEMBL	SCHEMBL6963627
ZINC	ZINC13759857

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, 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

1-(2,6-DIFLUORO-3-METHOXYPHENETHYL)-3-(5-BROMOPYRIDIN-2-YL)THIOUREA

Structure

Physicochemical Descriptors

Cross References