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96-45-7 molecular structure
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imidazolidine-2-thione

ChemBase ID: 123305
Molecular Formular: C3H6N2S
Molecular Mass: 102.15814
Monoisotopic Mass: 102.0251692
SMILES and InChIs

SMILES:
C1(=S)NCCN1
Canonical SMILES:
S=C1NCCN1
InChI:
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChIKey:
PDQAZBWRQCGBEV-UHFFFAOYSA-N

Cite this record

CBID:123305 http://www.chembase.cn/molecule-123305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
imidazolidine-2-thione
IUPAC Traditional name
2-imidazolidinethione
Synonyms
imidazolidine-2-thione
Ethylene thiourea
2-Thioxoimidazolidine
N,N′-Ethylenethiourea
2-Imidazolidinethione
2-咪唑烷硫酮
N,N′-乙烯硫脲
2-硫醇基咪唑啉
CAS Number
96-45-7
EC Number
202-506-9
MDL Number
MFCD00005276
Beilstein Number
106275
PubChem SID
24895980
24845622
24869052
162217658
PubChem CID
2723650
Chemspider ID
2005851
Wikipedia Title
Ethylene_thiourea

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.56506  H Acceptors
H Donor LogD (pH = 5.5) -0.19813727 
LogD (pH = 7.4) -0.19813755  Log P -0.19813709 
Molar Refractivity 28.9579 cm3 Polarizability 11.234441 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-200 °C expand Show data source
196-200 °C(lit.) expand Show data source
RTECS
NI9625000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
61-22 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H360D expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C3H6N2S expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I504 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
Sigma Aldrich - 45531 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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