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77358-26-0 molecular structure
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5-methyl-1,2-oxazole-3-carbothioamide

ChemBase ID: 86595
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
n1c(cc(o1)C)C(=S)N
Canonical SMILES:
Cc1cc(no1)C(=S)N
InChI:
InChI=1S/C5H6N2OS/c1-3-2-4(5(6)9)7-8-3/h2H,1H3,(H2,6,9)
InChIKey:
FACDYZJWOVXDHC-UHFFFAOYSA-N

Cite this record

CBID:86595 http://www.chembase.cn/molecule-86595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,2-oxazole-3-carbothioamide
IUPAC Traditional name
5-methyl-1,2-oxazole-3-carbothioamide
Synonyms
5-Methylisoxazole-3-carbothioic acid amide
5-Methylisoxazole-3-thiocarboxamide
CAS Number
77358-26-0
MDL Number
MFCD00173804
PubChem SID
162073711
PubChem CID
2799530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29729 external link Add to cart Please log in.
Data Source Data ID
PubChem 2799530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.796308  H Acceptors
H Donor LogD (pH = 5.5) 0.6637124 
LogD (pH = 7.4) 0.6637283  Log P 0.66371274 
Molar Refractivity 39.347 cm3 Polarizability 14.302326 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
160-164°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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