ContaminantDB: 4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:51:13 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045126

Identification

Common Name

4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄N₄S

Average Molecular Mass

282.370 g/mol

Monoisotopic Mass

282.094 g/mol

CAS Registry Number

1143459-92-0

IUPAC Name

6-methyl-N1-[4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]benzene-1,3-diamine

Traditional Name

6-methyl-N1-[4-(pyridin-3-yl)-3H-1,3-thiazol-2-ylidene]benzene-1,3-diamine

SMILES

CC1=C(C=C(N)C=C1)N=C1NC(=CS1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)

InChI Key

JKQOCRHWVAAVFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Diaminotoluenes

Alternative Parents

Substituents

Diaminotoluene
Aniline or substituted anilines
2,4-disubstituted 1,3-thiazole
Pyridine
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Thiazole
Secondary amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
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	0.11 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	4.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.94 m³·mol⁻¹	ChemAxon
Polarizability	30.58 Å³	ChemAxon
Number of Rings	3	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	splash10-00lr-0090000000-585954c5553c631a9da6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0le9-0690000000-a1c762ce8c09aac045f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-6910000000-a4d7b5fe62f1d87fd1bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-630fba300cb15f3bcee9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-1790000000-7a9c1046e4897dd82d74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-11pi-2900000000-612fd7a93d7b2b862d5d	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

44249598

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

4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride (CHEM045126)

Structure for CHEM045126: 4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride