EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HRL3FWK7XV
EPA CompTox	DTXSID30197336

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HRL3FWK7XV

EPA CompTox

DTXSID30197336


InChI Key	LJUBVCQVNMLSTQ-UHFFFAOYSA-N
Smiles	CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
InChI	InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)

InChI Key

LJUBVCQVNMLSTQ-UHFFFAOYSA-N

Smiles

CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1

InChI

InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)

Property Name	Value
Molecular Formula	C22H30N6O3S2
Molecular Weight	490.18
AlogP	2.98
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	96.35
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H30N6O3S2

Molecular Weight

490.18

AlogP

2.98

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

96.35

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	479073-79-5
NORMAN SUSDAT
FDA SRS	HRL3FWK7XV
PubChem	10228242
ChemSpider	8403732.0

Resources

Reference

CAS NUMBER

479073-79-5

NORMAN SUSDAT

FDA SRS

HRL3FWK7XV

PubChem

10228242

ChemSpider

8403732.0

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

THIOSILDENAFIL

Structure

Physicochemical Descriptors

Cross References