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5848-24-8 molecular structure
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N'-cyano-N-methyl(methylsulfanyl)methanimidamide

ChemBase ID: 150674
Molecular Formular: C4H7N3S
Molecular Mass: 129.18348
Monoisotopic Mass: 129.03606824
SMILES and InChIs

SMILES:
CN/C(=N/C#N)/SC
Canonical SMILES:
N#C/N=C(\SC)/NC
InChI:
InChI=1S/C4H7N3S/c1-6-4(8-2)7-3-5/h1-2H3,(H,6,7)
InChIKey:
MHGGQXIPBPGZFB-UHFFFAOYSA-N

Cite this record

CBID:150674 http://www.chembase.cn/molecule-150674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-cyano-N-methyl(methylsulfanyl)methanimidamide
(Z)-N'-cyano-N-methyl(methylsulfanyl)methanimidamide
IUPAC Traditional name
N'-cyano-N-methylmethylsulfanylmethanimidamide
(Z)-N'-cyano-N-methylmethylsulfanylmethanimidamide
Synonyms
S-Methyl N-cyano-N′-methylcarbamimidothioate
methyl N'-cyano-N-methylimidothiocarbamate
N-氰基-N′S-二甲基异硫脲
CAS Number
5848-24-8
EC Number
227-440-8
MDL Number
MFCD00078154
MFCD00001766
PubChem SID
24853490
162244835
PubChem CID
111103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 111103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.011532  H Acceptors
H Donor LogD (pH = 5.5) 0.89325505 
LogD (pH = 7.4) 0.89523715  Log P 0.8952625 
Molar Refractivity 35.1946 cm3 Polarizability 12.915102 Å3
Polar Surface Area 48.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202 - 203°C expand Show data source
202-203 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.132 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
CH3NHC(=NCN)SCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 225304 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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