EcoDrugPlus


Synonyms	Amithiozone Citazone NSC-3550 SQ-2321 TB I-698 Thiacetazone Thibone Thioacetazone Thioacetazonum Thiocarbazil Thioparamizone
Status
Molecule Category	UNKNOWN
UNII	MMG78X7SSR
EPA CompTox	DTXSID2022593

Synonyms

Amithiozone

Citazone

NSC-3550

SQ-2321

TB I-698

Thiacetazone

Thibone

Thioacetazone

Thioacetazonum

Thiocarbazil

Thioparamizone

Status

Molecule Category

UNKNOWN

UNII

MMG78X7SSR

EPA CompTox

DTXSID2022593


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	SRVJKTDHMYAMHA-WUXMJOGZSA-N
Smiles	CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChI	InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+

InChI Key

SRVJKTDHMYAMHA-WUXMJOGZSA-N

Smiles

CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1

InChI

InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+

Property Name	Value
Molecular Formula	C10H12N4OS
Molecular Weight	236.3
AlogP	0.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	79.51
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12N4OS

Molecular Weight

236.3

AlogP

0.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

79.51

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL375492
DrugBank	DB12829
FDA SRS	MMG78X7SSR
PubChem	9568512
SureChEMBL	SCHEMBL42515
ZINC	ZINC000017970372

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

AMITHIOZONE

Structure

Physicochemical Descriptors

Cross References