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556-90-1 molecular structure
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2-amino-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 85026
Molecular Formular: C3H4N2OS
Molecular Mass: 116.14166
Monoisotopic Mass: 116.00443376
SMILES and InChIs

SMILES:
N1=C(SCC1=O)N
Canonical SMILES:
O=C1CSC(=N1)N
InChI:
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
InChIKey:
HYMJHROUVPWYNQ-UHFFFAOYSA-N

Cite this record

CBID:85026 http://www.chembase.cn/molecule-85026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
4(5H)-thiazolone, 2-amino-
Synonyms
Pseudothiohydantoin
Pseudothiohydantoin
2-Amino-4,5-dihydro-1,3-thiazol-4-one
2-aminothiazol-4(5H)-one
假硫代乙内酰脲
CAS Number
556-90-1
EC Number
209-145-6
MDL Number
MFCD00003186
PubChem SID
24898667
162072142
PubChem CID
11175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.429032  H Acceptors
H Donor LogD (pH = 5.5) -0.99732894 
LogD (pH = 7.4) -2.5834336  Log P -0.66003937 
Molar Refractivity 27.5188 cm3 Polarizability 10.620992 Å3
Polar Surface Area 55.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249 °C (dec.)(lit.) expand Show data source
249°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
XJ6276000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C3H4N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P55600 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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