EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3VK57SQ68Q
EPA CompTox	DTXSID90239766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3VK57SQ68Q

EPA CompTox

DTXSID90239766


InChI Key	DOAPFSSPSUJBMP-UHFFFAOYSA-N
Smiles	CN(C)C1=CC(N(C)C)=C(NC(=S)NC2=C(C=C(C=C2)N(C)C)N(C)C)C=C1
InChI	InChI=1S/C21H32N6S/c1-24(2)15-9-11-17(19(13-15)26(5)6)22-21(28)23-18-12-10-16(25(3)4)14-20(18)27(7)8/h9-14H,1-8H3,(H2,22,23,28)

InChI Key

DOAPFSSPSUJBMP-UHFFFAOYSA-N

Smiles

CN(C)C1=CC(N(C)C)=C(NC(=S)NC2=C(C=C(C=C2)N(C)C)N(C)C)C=C1

InChI

InChI=1S/C21H32N6S/c1-24(2)15-9-11-17(19(13-15)26(5)6)22-21(28)23-18-12-10-16(25(3)4)14-20(18)27(7)8/h9-14H,1-8H3,(H2,22,23,28)

Property Name	Value
Molecular Formula	C21H32N6S1
Molecular Weight	400.24
AlogP	3.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	37.35
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H32N6S1

Molecular Weight

400.24

AlogP

3.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

37.35

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	93841-28-2
NORMAN SUSDAT
FDA SRS	3VK57SQ68Q
PubChem	3022609
ChemSpider	2289068.0

Resources

Reference

CAS NUMBER

93841-28-2

NORMAN SUSDAT

FDA SRS

3VK57SQ68Q

PubChem

3022609

ChemSpider

2289068.0

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

1,3-BIS(2,4-BIS(DIMETHYLAMINO)PHENYL)THIOUREA

Structure

Physicochemical Descriptors

Cross References