EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UI32MM3XE3
EPA CompTox	DTXSID1046633

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UI32MM3XE3

EPA CompTox

DTXSID1046633


InChI Key	UDCIYVVYDCXLSX-UHFFFAOYSA-N
Smiles	CCCSS/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/CCO
InChI	InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-

InChI Key

UDCIYVVYDCXLSX-UHFFFAOYSA-N

Smiles

CCCSS/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/CCO

InChI

InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-

Property Name	Value
Molecular Formula	C15H24N4O2S2
Molecular Weight	356.13
AlogP	2.56
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	93.07
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H24N4O2S2

Molecular Weight

356.13

AlogP

2.56

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

93.07

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	59-58-5
NORMAN SUSDAT
FDA SRS	UI32MM3XE3
PubChem	4963
ChemSpider	4511078.0

Resources

Reference

CAS NUMBER

59-58-5

NORMAN SUSDAT

FDA SRS

UI32MM3XE3

PubChem

4963

ChemSpider

4511078.0

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

PROSULTIAMINE

Structure

Physicochemical Descriptors

Cross References