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314280-18-7 molecular structure
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{thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine

ChemBase ID: 151866
Molecular Formular: C15H12N2S3
Molecular Mass: 316.46418
Monoisotopic Mass: 316.01626139
SMILES and InChIs

SMILES:
c1csc(c1)/C=N/C(/N=C/c1sccc1)c1sccc1
Canonical SMILES:
c1csc(c1)C(/N=C/c1cccs1)/N=C/c1cccs1
InChI:
InChI=1S/C15H12N2S3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H
InChIKey:
JFBOACJJWSHXAS-UHFFFAOYSA-N

Cite this record

CBID:151866 http://www.chembase.cn/molecule-151866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine
IUPAC Traditional name
{thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine
Synonyms
2-Thienyl-N,N-bis(2-thienylmethylene)methanediamine
2-噻吩基-N,N-双(2-噻吩亚甲基)甲烷二氨
CAS Number
314280-18-7
MDL Number
MFCD00686899
PubChem SID
24880446
162246012
PubChem CID
9591311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
568457 external link Add to cart Please log in.
Data Source Data ID
PubChem 9591311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4616365  LogD (pH = 7.4) 5.461642 
Log P 5.461642  Molar Refractivity 87.2425 cm3
Polarizability 32.452904 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-115 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H12N2S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568457 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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