EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4K58EWC8L
EPA CompTox	DTXSID1062756

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4K58EWC8L

EPA CompTox

DTXSID1062756


InChI Key	KREOCUNMMFZOOS-UHFFFAOYSA-N
Smiles	CC(C)NC(=S)NC(C)C
InChI	InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

InChI Key

KREOCUNMMFZOOS-UHFFFAOYSA-N

Smiles

CC(C)NC(=S)NC(C)C

InChI

InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

Property Name	Value
Molecular Formula	C7H16N2S1
Molecular Weight	160.1
AlogP	1.68
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H16N2S1

Molecular Weight

160.1

AlogP

1.68

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2986-17-6
NORMAN SUSDAT
FDA SRS	Q4K58EWC8L
PubChem	2758386
ChemSpider	2039145.0

Resources

Reference

CAS NUMBER

2986-17-6

NORMAN SUSDAT

FDA SRS

Q4K58EWC8L

PubChem

2758386

ChemSpider

2039145.0

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

THIOUREA, N,N'-BIS(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References