Amithiozone (CED0012334)

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:08 UTC

Update Date

2026-08-17 23:40:29 UTC

Accession Number

CHEM016562

Identification

Common Name

Amithiozone

Class

Small Molecule

Description

Amithiozone is an organic compound with the chemical formula C10H12N4OS and an average molecular weight of 236.29 g/mol. Amithiozone belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. The compound is found in or released from 22 recorded sources across several categories. Within electrical and electronic equipment, it is associated with amplifiers, antennas, communication cables or conductors, contacts, and adjustable resistors, among five other sources. In the sector of building and construction, it is linked to roofs, stairs and ramps, fencing, floors, and ladders, as well as two additional sources. Its presence is also noted in household cleaning and consumer products, specifically in soap dispensers, ash trays, tobacco pipes, and pipe accessories. Additionally, it is found in food, food processing and cookware, where it is used in the treatment of hops.

Contaminant Type

Human Neurotoxin

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-4960000000-539e638188ec2c77c945	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01u4-1910000000-01d7dc6ade8a55179caf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aou-6900000000-e59d660117c96b688ebc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a70-9780000000-c879d8155e9c2725a2ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9810000000-5794e6e7d9ad3b0e29b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-857bdfeab5a59c26b224	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
955.0	Log mg/kg	[540:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
585	Canoes And Kayaks	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	7.39568
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	178.975
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	109.767
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	36.2777
Click to view 3D structure	Urease	P07374	Canavalia ensiformis	Predicted (SEA)	6.30579
Click to view 3D structure	Sterol carrier protein 2	Q86PR3	Aedes aegypti	Predicted (SEA)	3.65891
Click to view 3D structure	Protein phosphatase 1 regulatory subunit 15A	O75807	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Protein phosphatase 1 regulatory subunit 15B	Q5SWA1	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Intestinal-type alkaline phosphatase	P24822	Mus musculus	Predicted (SEA)	45.931
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	412.912
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 11	Q06124	Humans	Predicted (SEA)	369.239
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1498.05
Click to view 3D structure	Gag polyprotein	P03373	Avian erythroblastosis virus (strain ES4)	Predicted (SEA)	3.19182
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	767.827
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	618.823
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	2993.22
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	63.8364
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	633.926
Click to view 3D structure	Envelope glycoprotein gp70	P03374	Mouse mammary tumor virus (strain GR) (MMTV)	Predicted (SEA)	3.42537
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	494.498
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	607.068
Click to view 3D structure	Beta-adrenergic receptor kinase 1	P25098	Humans	Predicted (SEA)	707.416
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	671.527
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2057.24
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2464.16