ContaminantDB: Amithiozone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:08 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016562

Identification

Common Name

Amithiozone

Class

Small Molecule

Description

Amithiozone has been used in trials studying the treatment of Mycobacterium Avium-intracellulare Infection.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Citazone	Kegg
Amithiozone	KEGG
Conteben	MeSH
Thiacetazone	MeSH
Parazone	MeSH
TB I698	MeSH
Ambathizon	MeSH
TB I 698	MeSH
TBI 698	MeSH
Thioacetazone	MeSH
Thioacetazon	MeSH
TB I-698	MeSH
TBI-698	MeSH
N-{4-[(1E)-({[thio(carbonoimidyl)]amino}imino)methyl]phenyl}ethanimidate	Generator

Chemical Formula

C₁₀H₁₂N₄OS

Average Molecular Mass

236.290 g/mol

Monoisotopic Mass

236.073 g/mol

CAS Registry Number

104-06-3

IUPAC Name

N-{4-[(1E)-({[thio(carbonoimidyl)]amino}imino)methyl]phenyl}ethanimidic acid

Traditional Name

thioacetazone

SMILES

[H]\C(=N/NC(S)=N)C1=CC=C(C=C1)N=C(C)O

InChI Identifier

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

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Thiosemicarbazone
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.75	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.72	ChemAxon
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.54 m³·mol⁻¹	ChemAxon
Polarizability	25.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-4960000000-539e638188ec2c77c945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u4-1910000000-01d7dc6ade8a55179caf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-6900000000-e59d660117c96b688ebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a70-9780000000-c879d8155e9c2725a2ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9810000000-5794e6e7d9ad3b0e29b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-857bdfeab5a59c26b224	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12829

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Thioacetazone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9568512

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amithiozone (CHEM016562)

Structure for CHEM016562: Amithiozone