EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XTH8LS4QYK
EPA CompTox	DTXSID1064584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XTH8LS4QYK

EPA CompTox

DTXSID1064584


InChI Key	FVNSRFMQXKMHTQ-UHFFFAOYSA-N
Smiles	Nc1nc2c(s1)cc(SC#N)cc2
InChI	InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)

InChI Key

FVNSRFMQXKMHTQ-UHFFFAOYSA-N

Smiles

Nc1nc2c(s1)cc(SC#N)cc2

InChI

InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)

Property Name	Value
Molecular Formula	C8H5N3S2
Molecular Weight	206.99
AlogP	2.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.43
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5N3S2

Molecular Weight

206.99

AlogP

2.28

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

63.43

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7170-77-6
NORMAN SUSDAT
FDA SRS	XTH8LS4QYK
PubChem	81600
ChemSpider	73630.0

Resources

Reference

CAS NUMBER

7170-77-6

NORMAN SUSDAT

FDA SRS

XTH8LS4QYK

PubChem

81600

ChemSpider

73630.0

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

THIOCYANIC ACID, 2-AMINO-6-BENZOTHIAZOLYL ESTER

Structure

Physicochemical Descriptors

Cross References