EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98H8B0I076
EPA CompTox	DTXSID50223383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98H8B0I076

EPA CompTox

DTXSID50223383


InChI Key	YVFHEBZPVMDKEG-UHFFFAOYSA-N
Smiles	CSC1=NC2=C(S1)NC(=S)NC2=S
InChI	InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)

InChI Key

YVFHEBZPVMDKEG-UHFFFAOYSA-N

Smiles

CSC1=NC2=C(S1)NC(=S)NC2=S

InChI

InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)

Property Name	Value
Molecular Formula	C6H5N3S4
Molecular Weight	246.94
AlogP	2.39
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	38.67
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H5N3S4

Molecular Weight

246.94

AlogP

2.39

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

38.67

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	73109-39-4
NORMAN SUSDAT
FDA SRS	98H8B0I076
PubChem	2802538
ChemSpider	2081214.0

Resources

Reference

CAS NUMBER

73109-39-4

NORMAN SUSDAT

FDA SRS

98H8B0I076

PubChem

2802538

ChemSpider

2081214.0

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

2-(METHYLTHIO)(1,3)THIAZOLO(5,4-D)PYRIMIDINE-5,7-DITHIOL

Structure

Physicochemical Descriptors

Cross References