EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XVB7982801
EPA CompTox	DTXSID8057770

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XVB7982801

EPA CompTox

DTXSID8057770


InChI Key	YWDWYOALXURQPZ-UHFFFAOYSA-N
Smiles	CC(C)C(=O)Nc1cccc(c1)C2CN3CCSC3=N2
InChI	InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)

InChI Key

YWDWYOALXURQPZ-UHFFFAOYSA-N

Smiles

CC(C)C(=O)Nc1cccc(c1)C2CN3CCSC3=N2

InChI

InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)

Property Name	Value
Molecular Formula	C15H19N3O1S1
Molecular Weight	289.12
AlogP	3.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	48.19
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H19N3O1S1

Molecular Weight

289.12

AlogP

3.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

48.19

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	54400-59-8
NORMAN SUSDAT
FDA SRS	XVB7982801

Resources

Reference

CAS NUMBER

54400-59-8

NORMAN SUSDAT

FDA SRS

XVB7982801

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

BUTAMISOLE

Structure

Physicochemical Descriptors

Cross References