EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5MHD6IL0A4
EPA CompTox	DTXSID6021404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5MHD6IL0A4

EPA CompTox

DTXSID6021404


InChI Key	JAEZSIYNWDWMMN-UHFFFAOYSA-N
Smiles	CNC(=S)N(C)C
InChI	InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)

InChI Key

JAEZSIYNWDWMMN-UHFFFAOYSA-N

Smiles

CNC(=S)N(C)C

InChI

InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)

Property Name	Value
Molecular Formula	C4H10N2S1
Molecular Weight	118.06
AlogP	0.46
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	15.6
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H10N2S1

Molecular Weight

118.06

AlogP

0.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

15.6

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	2489-77-2
NORMAN SUSDAT
FDA SRS	5MHD6IL0A4
PubChem	2779938
ChemSpider	2060159.0

Resources

Reference

CAS NUMBER

2489-77-2

NORMAN SUSDAT

FDA SRS

5MHD6IL0A4

PubChem

2779938

ChemSpider

2060159.0

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

1,1,3-TRIMETHYL-2-THIOUREA

Structure

Physicochemical Descriptors

Cross References