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438218-98-5 molecular structure
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4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine

ChemBase ID: 26517
Molecular Formular: C12H14N2S
Molecular Mass: 218.31796
Monoisotopic Mass: 218.08776946
SMILES and InChIs

SMILES:
n1c(c(sc1N)C)c1ccc(cc1)CC
Canonical SMILES:
CCc1ccc(cc1)c1nc(sc1C)N
InChI:
InChI=1S/C12H14N2S/c1-3-9-4-6-10(7-5-9)11-8(2)15-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)
InChIKey:
DXJYDMVDEAVIJL-UHFFFAOYSA-N

Cite this record

CBID:26517 http://www.chembase.cn/molecule-26517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine
IUPAC Traditional name
4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine
Synonyms
4-(4-Ethylphenyl)-5-methyl-1,3-thiazol-2-amine
CAS Number
438218-98-5
MDL Number
MFCD02730016
PubChem SID
160989824
PubChem CID
854786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 854786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.66977  H Acceptors
H Donor LogD (pH = 5.5) 4.0721955 
LogD (pH = 7.4) 4.1235905  Log P 4.124289 
Molar Refractivity 64.9028 cm3 Polarizability 25.564688 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Hydrophobicity(logP)
3.554 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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