EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR6TSW7UDN
EPA CompTox	DTXSID30436111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR6TSW7UDN

EPA CompTox

DTXSID30436111


InChI Key	VMDTWBKYCKLNLA-UHFFFAOYSA-N
Smiles	CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C
InChI	InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)

InChI Key

VMDTWBKYCKLNLA-UHFFFAOYSA-N

Smiles

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C

InChI

InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)

Property Name	Value
Molecular Formula	C21H28N6O3S2
Molecular Weight	476.17
AlogP	2.64
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	105.14
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H28N6O3S2

Molecular Weight

476.17

AlogP

2.64

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

105.14

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	479073-86-4
NORMAN SUSDAT
FDA SRS	VR6TSW7UDN
PubChem	10140449
ChemSpider	8315960.0

Resources

Reference

CAS NUMBER

479073-86-4

NORMAN SUSDAT

FDA SRS

VR6TSW7UDN

PubChem

10140449

ChemSpider

8315960.0

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, 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

DESMETHYL THIOSILDENAFIL

Structure

Physicochemical Descriptors

Cross References