EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X53J1T94SN
EPA CompTox	DTXSID9068168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X53J1T94SN

EPA CompTox

DTXSID9068168


InChI Key	ICXDPEFCLDSXLI-UHFFFAOYSA-N
Smiles	CC(C)(C)c1nnc(N)s1
InChI	InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)

InChI Key

ICXDPEFCLDSXLI-UHFFFAOYSA-N

Smiles

CC(C)(C)c1nnc(N)s1

InChI

InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)

Property Name	Value
Molecular Formula	C6H11N3S1
Molecular Weight	157.07
AlogP	1.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	52.53
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H11N3S1

Molecular Weight

157.07

AlogP

1.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

52.53

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	39222-73-6
NORMAN SUSDAT
FDA SRS	X53J1T94SN
PubChem	170170
ChemSpider	148794.0

Resources

Reference

CAS NUMBER

39222-73-6

NORMAN SUSDAT

FDA SRS

X53J1T94SN

PubChem

170170

ChemSpider

148794.0

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

1,3,4-THIADIAZOL-2-AMINE, 5-(1,1-DIMETHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References