EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10194328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10194328


InChI Key	FWWYONOMBQNHDI-UHFFFAOYSA-N
Smiles	CC1=CC(C)(C)NC(=S)N1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)

InChI Key

FWWYONOMBQNHDI-UHFFFAOYSA-N

Smiles

CC1=CC(C)(C)NC(=S)N1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)

Property Name	Value
Molecular Formula	C13H15N5O4S1
Molecular Weight	337.08
AlogP	3.11
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	113.91
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H15N5O4S1

Molecular Weight

337.08

AlogP

3.11

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

113.91

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	41388-01-6
NORMAN SUSDAT
PubChem	3016272
ChemSpider	2284244.0

Resources

Reference

CAS NUMBER

41388-01-6

NORMAN SUSDAT

PubChem

3016272

ChemSpider

2284244.0

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-((2,4-DINITROPHENYL)AMINO)-3,4-DIHYDRO-4,4,6-TRIMETHYL-1H-PYRIMIDINE-2-THIONE

Structure

Physicochemical Descriptors

Cross References