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827588-55-6 molecular structure
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2-amino-N-methyl-1,3-thiazole-4-carboxamide

ChemBase ID: 117257
Molecular Formular: C5H7N3OS
Molecular Mass: 157.19358
Monoisotopic Mass: 157.03098286
SMILES and InChIs

SMILES:
c1(nc(sc1)N)C(=O)NC
Canonical SMILES:
CNC(=O)c1csc(n1)N
InChI:
InChI=1S/C5H7N3OS/c1-7-4(9)3-2-10-5(6)8-3/h2H,1H3,(H2,6,8)(H,7,9)
InChIKey:
YPOSKWMFWUTTAJ-UHFFFAOYSA-N

Cite this record

CBID:117257 http://www.chembase.cn/molecule-117257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-methyl-1,3-thiazole-4-carboxamide
IUPAC Traditional name
2-amino-N-methyl-1,3-thiazole-4-carboxamide
Synonyms
2-Amino-thiazole-4-carboxylic acid methylamide
CAS Number
827588-55-6
MDL Number
MFCD09864133
PubChem SID
162102158
PubChem CID
42281846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0020 external link Add to cart Please log in.
Data Source Data ID
PubChem 42281846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.604262  H Acceptors
H Donor LogD (pH = 5.5) -0.05257033 
LogD (pH = 7.4) -0.052471947  Log P -0.052470665 
Molar Refractivity 39.0432 cm3 Polarizability 14.053267 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.573 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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