EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6EWT2928KE
EPA CompTox	DTXSID30177577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6EWT2928KE

EPA CompTox

DTXSID30177577


InChI Key	NSIMQTOXNOFWBP-UHFFFAOYSA-N
Smiles	CC(=O)NNC(=S)N
InChI	InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)

InChI Key

NSIMQTOXNOFWBP-UHFFFAOYSA-N

Smiles

CC(=O)NNC(=S)N

InChI

InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)

Property Name	Value
Molecular Formula	C3H7N3O1S1
Molecular Weight	133.03
AlogP	0.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	68.47
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H7N3O1S1

Molecular Weight

133.03

AlogP

0.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

68.47

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	2302-88-7
NORMAN SUSDAT
FDA SRS	6EWT2928KE
PubChem	2723592
ChemSpider	2005796.0

Resources

Reference

CAS NUMBER

2302-88-7

NORMAN SUSDAT

FDA SRS

6EWT2928KE

PubChem

2723592

ChemSpider

2005796.0

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-(ACETYL)THIOSEMICARBAZIDE

Structure

Physicochemical Descriptors

Cross References