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686-07-7 molecular structure
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N,N-diethyl(methylsulfanyl)carbothioamide

ChemBase ID: 173551
Molecular Formular: C6H13NS2
Molecular Mass: 163.30412
Monoisotopic Mass: 163.04894142
SMILES and InChIs

SMILES:
C(N(C(=S)SC)CC)C
Canonical SMILES:
CCN(C(=S)SC)CC
InChI:
InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
InChIKey:
JYRXPFCUABYLPD-UHFFFAOYSA-N

Cite this record

CBID:173551 http://www.chembase.cn/molecule-173551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl(methylsulfanyl)carbothioamide
IUPAC Traditional name
methyl diethyldithiocarbamate
Synonyms
N,N-Diethylcarbamodithioic Acid Methyl Ester
Diethyldithiocarbamic Acid Methyl Ester
Diethyldithiocarbamate Methyl Ester
NSC 133269
Methyl Diethyldithiocarbamate
CAS Number
686-07-7
PubChem SID
164229461
PubChem CID
12704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M301700 external link Add to cart
PubChem 12704 external link
Data Source Data ID Price
TRC
M301700 external link Add to cart Please log in.
Data Source Data ID
PubChem 12704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.39447  LogD (pH = 7.4) 2.39447 
Log P 2.39447  Molar Refractivity 49.6667 cm3
Polarizability 19.464622 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M301700 external link
A metabolite of a mixed disulfide S-(N,N-diethyldithiocarbamoyl)-N-acetyl-L-cysteine (AC-DDTC), an antimutagenic mixed disulfide from disulfiram.

REFERENCES

REFERENCES

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  • • Madan, A., et al.: Drug Metab. Dispos., 23, 1153 (1995)
  • • Lambert, D., et al.: J. Med. Chem., 48, 5059 (1995)
  • • Tsuboi, K., et al.: J. Biol. Chem., 280, 11082 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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