EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FAT7900E5H
EPA CompTox	DTXSID6058005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FAT7900E5H

EPA CompTox

DTXSID6058005


InChI Key	PFFIDZXUXFLSSR-UHFFFAOYSA-N
Smiles	CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C
InChI	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)

InChI Key

PFFIDZXUXFLSSR-UHFFFAOYSA-N

Smiles

CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C

InChI

InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)

Property Name	Value
Molecular Formula	C16H20F3N3O1S1
Molecular Weight	359.13
AlogP	5.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.41
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H20F3N3O1S1

Molecular Weight

359.13

AlogP

5.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.41

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	183675-82-3
NORMAN SUSDAT
FDA SRS	FAT7900E5H
PubChem	11388558
ChemSpider	9563463.0

Resources

Reference

CAS NUMBER

183675-82-3

NORMAN SUSDAT

FDA SRS

FAT7900E5H

PubChem

11388558

ChemSpider

9563463.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PENTHIOPYRAD

Structure

Physicochemical Descriptors

Cross References