EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OJ12766RJ3
EPA CompTox	DTXSID2062400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OJ12766RJ3

EPA CompTox

DTXSID2062400


InChI Key	UDYXMTORTDACTG-UHFFFAOYSA-N
Smiles	CCCCNC(=S)N(CCCC)CCCC
InChI	InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)

InChI Key

UDYXMTORTDACTG-UHFFFAOYSA-N

Smiles

CCCCNC(=S)N(CCCC)CCCC

InChI

InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)

Property Name	Value
Molecular Formula	C13H28N2S1
Molecular Weight	244.2
AlogP	3.97
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	15.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H28N2S1

Molecular Weight

244.2

AlogP

3.97

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

15.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2422-88-0
NORMAN SUSDAT
FDA SRS	OJ12766RJ3
PubChem	3032425
ChemSpider	2297408.0

Resources

Reference

CAS NUMBER

2422-88-0

NORMAN SUSDAT

FDA SRS

OJ12766RJ3

PubChem

3032425

ChemSpider

2297408.0

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

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Structure

Physicochemical Descriptors

Cross References