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41306-45-0 molecular structure
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N-methyl(methylsulfanyl)methanimidamide hydroiodide

ChemBase ID: 146272
Molecular Formular: C3H9IN2S
Molecular Mass: 232.08643
Monoisotopic Mass: 231.9531173
SMILES and InChIs

SMILES:
CNC(=N)SC.I
Canonical SMILES:
CNC(=N)SC.I
InChI:
InChI=1S/C3H8N2S.HI/c1-5-3(4)6-2;/h1-2H3,(H2,4,5);1H
InChIKey:
UDUMWDDMSHXGGQ-UHFFFAOYSA-N

Cite this record

CBID:146272 http://www.chembase.cn/molecule-146272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl(methylsulfanyl)methanimidamide hydroiodide
IUPAC Traditional name
N-methylmethylsulfanylmethanimidamide hydroiodide
Synonyms
1,2-Dimethyl-2-thiopsuedourea hydriodide
N,S-Dimethylisothiouronium hydriodide
1,2-Dimethyl-2-thiopseudourea hydriodide
N,S-二甲基异硫代鎓氢化碘
1,2-二甲基-2-异硫脲 氢碘酸盐
CAS Number
41306-45-0
MDL Number
MFCD00192092
PubChem SID
162240471
24864413
PubChem CID
12263909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12263909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7238575  LogD (pH = 7.4) -1.6840953 
Log P 0.6910699  Molar Refractivity 39.7539 cm3
Polarizability 11.205693 Å3 Polar Surface Area 35.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-136 °C(lit.) expand Show data source
134-136°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3SC(=NH)NHCH3 · HI expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 391964 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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