ContaminantDB: Nithiamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:42:16 UTC

Update Date

2016-11-09 01:15:54 UTC

Accession Number

CHEM018953

Identification

Common Name

Nithiamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aminitrozole	Kegg
N-(5-Nitro-1,3-thiazol-2-yl)ethanimidate	Generator
2-acetylamino-5-Nitrothiazole	MeSH
Nitazole	MeSH
Aminitrozole monohydrofluoride	MeSH

Chemical Formula

C₅H₅N₃O₃S

Average Molecular Mass

187.170 g/mol

Monoisotopic Mass

187.005 g/mol

CAS Registry Number

140-40-9

IUPAC Name

N-(5-nitro-1,3-thiazol-2-yl)ethanimidic acid

Traditional Name

torion

SMILES

CC(O)=NC1=NC=C(S1)N(=O)=O

InChI Identifier

InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)

InChI Key

UJRRDDHEMZLWFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-acetylarylamines

Alternative Parents

Substituents

N-acetylarylamine
Nitroaromatic compound
Nitrothiazole
2,5-disubstituted 1,3-thiazole
Azole
Heteroaromatic compound
Acetamide
Thiazole
Carboxamide group
C-nitro compound
Organic nitro compound
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxoazanium
Organoheterocyclic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic zwitterion
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.34 g/L	ALOGPS
logP	0.56	ALOGPS
logP	1.39	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.84 m³·mol⁻¹	ChemAxon
Polarizability	16.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-000i-0900000000-fedcff324f681d355674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01tj-1900000000-543b0ed9a0d9ba094c5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r5-9200000000-9c3290425fc62eeb9a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-4692cc1c8c18fe433d65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abi-9700000000-a5f6f13604c34f369d53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-eaf58f7e146a2c69a645	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8798

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

Nithiamide (CHEM018953)

Structure for CHEM018953: Nithiamide