Home > Compound List > Compound details
101258-16-6 molecular structure
click picture or here to close

1-(2-amino-1,3-thiazol-4-yl)ethan-1-one

ChemBase ID: 70381
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
C(=O)(C)c1nc(sc1)N
Canonical SMILES:
CC(=O)c1csc(n1)N
InChI:
InChI=1S/C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)
InChIKey:
XLYLXMPLFPQUDL-UHFFFAOYSA-N

Cite this record

CBID:70381 http://www.chembase.cn/molecule-70381.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-1,3-thiazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(2-amino-1,3-thiazol-4-yl)ethanone
Synonyms
1-(2-Aminothiazol-4-yl)ethanone
1-(2-amino-1,3-thiazol-4-yl)ethanone
CAS Number
101258-16-6
MDL Number
MFCD06090850
PubChem SID
162036101
PubChem CID
3111964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3111964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.544677  H Acceptors
H Donor LogD (pH = 5.5) 0.42929626 
LogD (pH = 7.4) 0.43084073  Log P 0.4308605 
Molar Refractivity 35.4709 cm3 Polarizability 13.067804 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186°C expand Show data source
Hydrophobicity(logP)
0.472 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle