EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Q0Y96D5I8
EPA CompTox	DTXSID3034531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Q0Y96D5I8

EPA CompTox

DTXSID3034531


InChI Key	YFNCATAIYKQPOO-UHFFFAOYSA-N
Smiles	CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC
InChI	InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

InChI Key

YFNCATAIYKQPOO-UHFFFAOYSA-N

Smiles

CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC

InChI

InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

Property Name	Value
Molecular Formula	C14H18N4O4S2
Molecular Weight	370.08
AlogP	3.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	108.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H18N4O4S2

Molecular Weight

370.08

AlogP

3.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

108.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	23564-06-9
NORMAN SUSDAT
FDA SRS	5Q0Y96D5I8
PubChem	3032792
ChemSpider	2297684.0

Resources

Reference

CAS NUMBER

23564-06-9

NORMAN SUSDAT

FDA SRS

5Q0Y96D5I8

PubChem

3032792

ChemSpider

2297684.0

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

THIOPHANATE

Structure

Physicochemical Descriptors

Cross References