EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30184105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30184105


InChI Key	JIGPTDXPKKMNCN-UHFFFAOYSA-N
Smiles	CCCCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC
InChI	InChI=1S/C9H16N4O3S2/c1-4-5-6-18(15,16)9-12-11-8(17-9)13(3)7(14)10-2/h4-6H2,1-3H3,(H,10,14)

InChI Key

JIGPTDXPKKMNCN-UHFFFAOYSA-N

Smiles

CCCCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC

InChI

InChI=1S/C9H16N4O3S2/c1-4-5-6-18(15,16)9-12-11-8(17-9)13(3)7(14)10-2/h4-6H2,1-3H3,(H,10,14)

Property Name	Value
Molecular Formula	C9H16N4O3S2
Molecular Weight	292.07
AlogP	1.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	95.75
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H16N4O3S2

Molecular Weight

292.07

AlogP

1.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

95.75

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	30043-55-1
NORMAN SUSDAT
PubChem	121611
ChemSpider	108514.0

Resources

Reference

CAS NUMBER

30043-55-1

NORMAN SUSDAT

PubChem

121611

ChemSpider

108514.0

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-(5-(BUTYLSULPHONYL)-1,3,4-THIADIAZOL-2-YL)-1,3-DIMETHYLUREA

Structure

Physicochemical Descriptors

Cross References