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631-67-4 molecular structure
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N,N-dimethylethanethioamide

ChemBase ID: 112495
Molecular Formular: C4H9NS
Molecular Mass: 103.18596
Monoisotopic Mass: 103.04557029
SMILES and InChIs

SMILES:
CN(C)C(=S)C
Canonical SMILES:
CC(=S)N(C)C
InChI:
InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3
InChIKey:
LKNQXZAHNDFIQY-UHFFFAOYSA-N

Cite this record

CBID:112495 http://www.chembase.cn/molecule-112495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethylethanethioamide
IUPAC Traditional name
ethanethioamide, N,N-dimethyl-
Synonyms
N,N-DIMETHYL THIOACETAMIDE
N,N-Dimethylthioacetamide
N,N-二甲基硫代乙酰胺
CAS Number
631-67-4
MDL Number
MFCD00022178
PubChem SID
162097530
PubChem CID
12434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.30693337  LogD (pH = 7.4) 0.30693337 
Log P 0.30693337  Molar Refractivity 32.2502 cm3
Polarizability 12.690079 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65°C expand Show data source
72-75°C expand Show data source
Boiling Point
125-127°C/22mm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224412 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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