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76823-93-3 molecular structure
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2-(4-{[(2-cyanoethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)guanidine

ChemBase ID: 151279
Molecular Formular: C8H11N5S2
Molecular Mass: 241.33644
Monoisotopic Mass: 241.04558738
SMILES and InChIs

SMILES:
c1c(nc(s1)N=C(N)N)CSCCC#N
Canonical SMILES:
N#CCCSCc1csc(n1)N=C(N)N
InChI:
InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)
InChIKey:
FSKYYRZENXOYAP-UHFFFAOYSA-N

Cite this record

CBID:151279 http://www.chembase.cn/molecule-151279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[(2-cyanoethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)guanidine
IUPAC Traditional name
2-(4-{[(2-cyanoethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)guanidine
Synonyms
2-[4-(2-Cyanoethylthio)methyl]thiazolyl guanidine
[4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine
3-[[[2-[(Diaminomethylene]amino-4-thiazolyl]thio]propionitrile
2-[4-(2-氰乙基硫代)甲基]噻唑基胍
CAS Number
76823-93-3
EC Number
403-710-2
MDL Number
MFCD01249953
PubChem SID
162245435
24878737
PubChem CID
5075259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5075259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1977842  LogD (pH = 7.4) -0.6450818 
Log P 0.33607924  Molar Refractivity 63.6983 cm3
Polarizability 23.287182 Å3 Polar Surface Area 101.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
125-127°C expand Show data source
128-132 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
22-24-37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H11N5S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 546879 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - D416372 external link
Famotidine intermediate.

REFERENCES

REFERENCES

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  • • Yanagisawa, I., et al.: J. Med. Chem., 30, 1787 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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