EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10175298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10175298


InChI Key	CYYJFWJNIQDCLT-UHFFFAOYSA-N
Smiles	CCCCCCNC(=S)NCCCCCC
InChI	InChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)

InChI Key

CYYJFWJNIQDCLT-UHFFFAOYSA-N

Smiles

CCCCCCNC(=S)NCCCCCC

InChI

InChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)

Property Name	Value
Molecular Formula	C13H28N2S1
Molecular Weight	244.2
AlogP	4.02
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	24.39
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H28N2S1

Molecular Weight

244.2

AlogP

4.02

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

24.39

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	21071-28-3
NORMAN SUSDAT
PubChem	2801208
ChemSpider	2079921.0

Resources

Reference

CAS NUMBER

21071-28-3

NORMAN SUSDAT

PubChem

2801208

ChemSpider

2079921.0

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...

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Last update: Monday, 3 November 2025

1,3-(DIHEXYL)THIOUREA

Structure

Physicochemical Descriptors

Cross References