EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZMH2QW53RP
EPA CompTox	DTXSID8067731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZMH2QW53RP

EPA CompTox

DTXSID8067731


InChI Key	MMNIUSWSBKDYQT-UHFFFAOYSA-N
Smiles	CCNC(=S)NCC=C
InChI	InChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)

InChI Key

MMNIUSWSBKDYQT-UHFFFAOYSA-N

Smiles

CCNC(=S)NCC=C

InChI

InChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)

Property Name	Value
Molecular Formula	C6H12N2S1
Molecular Weight	144.07
AlogP	1.07
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	24.39
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12N2S1

Molecular Weight

144.07

AlogP

1.07

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

24.39

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	32900-09-7
NORMAN SUSDAT
FDA SRS	ZMH2QW53RP
PubChem	3034598
ChemSpider	2299036.0

Resources

Reference

CAS NUMBER

32900-09-7

NORMAN SUSDAT

FDA SRS

ZMH2QW53RP

PubChem

3034598

ChemSpider

2299036.0

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

N-ALLYL-N'-ETHYLTHIOUREA

Structure

Physicochemical Descriptors

Cross References