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1158958-94-1 molecular structure
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N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide

ChemBase ID: 144454
Molecular Formular: C14H14N4S4
Molecular Mass: 366.54776
Monoisotopic Mass: 366.01013047
SMILES and InChIs

SMILES:
CN(c1ccncc1)C(=S)SSC(=S)N(C)c1ccncc1
Canonical SMILES:
CN(c1ccncc1)C(=S)SSC(=S)N(c1ccncc1)C
InChI:
InChI=1S/C14H14N4S4/c1-17(11-3-7-15-8-4-11)13(19)21-22-14(20)18(2)12-5-9-16-10-6-12/h3-10H,1-2H3
InChIKey:
PVZGPMRTEJHLMS-UHFFFAOYSA-N

Cite this record

CBID:144454 http://www.chembase.cn/molecule-144454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide
IUPAC Traditional name
N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide
Synonyms
Bis[methyl-(4-pyridinyl)thiocarbamoyl] disulfide
Bis[methyl-(4-pyridinyl)thiocarbamyl] disulfide
N,N′-Dimethyl N,N′-di(4-pyridinyl)thiuram disulfide
双[甲基-(4-吡啶基)硫代氨甲酰]二硫化物
N,N′-二甲基 N,N′-二(4-吡啶基)秋兰姆二硫化物
CAS Number
1158958-94-1
MDL Number
MFCD19687019
PubChem SID
162238669
PubChem CID
58035955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
735973 external link Add to cart Please log in.
Data Source Data ID
PubChem 58035955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1966534  LogD (pH = 7.4) 3.605895 
Log P 3.613099  Molar Refractivity 104.4822 cm3
Polarizability 40.872696 Å3 Polar Surface Area 32.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-128 °C 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
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Empirical Formula (Hill Notation)
C14H14N4S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735973 external link
General description
Precursor for the synthesis of novel switchable RAFT agents for controlled radical polymerization. Chain Transfer Agent (CTA)
Packaging
5 g in glass bottle
Legal Information
Sold for research purposes only: See sigma-aldrich.com/raftlicense Patents: WO98/01478; WO99/311444

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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