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556-90-1 molecular structure
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2-imino-1,3-thiazolidin-4-one

ChemBase ID: 11699
Molecular Formular: C3H4N2OS
Molecular Mass: 116.14166
Monoisotopic Mass: 116.00443376
SMILES and InChIs

SMILES:
N1C(=N)SCC1=O
Canonical SMILES:
O=C1CSC(=N)N1
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:11699 http://www.chembase.cn/molecule-11699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-imino-1,3-thiazolidin-4-one
IUPAC Traditional name
4(5H)-thiazolone, 2-amino-
Synonyms
2-Imino-thiazolidin-4-one
2-Amino-4(5H)-thiazolone
Pseudothiohydantoin
假硫代乙内酰脲
CAS Number
556-90-1
EC Number
209-145-6
MDL Number
MFCD00003186
MFCD00205270
PubChem SID
160975006
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 8.918161  H Acceptors
H Donor LogD (pH = 5.5) -0.26545858 
LogD (pH = 7.4) -0.27658176  Log P -0.26510274 
Molar Refractivity 38.0116 cm3 Polarizability 10.620631 Å3
Polar Surface Area 52.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 240°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
XJ6276000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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