ContaminantDB: Diamthazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:33:09 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018807

Identification

Common Name

Diamthazole

Class

Small Molecule

Description

Dimazole (diamthazole) is an antifungal. It was withdrawn in Franch in 1972 due to neuropsychiatric reactions.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Diamthazole	MeSH
Amikazol	MeSH
Diamthazole dihydrochloride	MeSH
Dimazole	ChEMBL

Chemical Formula

C₁₅H₂₃N₃OS

Average Molecular Mass

293.430 g/mol

Monoisotopic Mass

293.156 g/mol

CAS Registry Number

95-27-2

IUPAC Name

6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine

Traditional Name

6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine

SMILES

CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C

InChI Identifier

InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3

InChI Key

WGMYEOIMVYADRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Dialkylarylamine
Alkyl aryl ether
Benzenoid
1,3-thiazol-2-amine
Azole
Thiazole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.14 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.48	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	28.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.01 m³·mol⁻¹	ChemAxon
Polarizability	34.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1190000000-d8adede40fd8870a0f31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5960000000-07484f371d1b68467d50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00vi-9500000000-8a65abdd0ce18cd43b68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1190000000-45336ed31edfc971ab39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1790000000-a4ee5b7bfdc697362779	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uml-6910000000-53a3de5a610df56c4dcd	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

DB13858

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

Dimazole

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8708

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

Diamthazole (CHEM018807)

Structure for CHEM018807: Diamthazole