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5393-55-5 molecular structure
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[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine hydrochloride

ChemBase ID: 178501
Molecular Formular: C16H22ClNS2
Molecular Mass: 327.93558
Monoisotopic Mass: 327.08821939
SMILES and InChIs

SMILES:
c1cc(sc1)/C(=C/C(N(CC)CC)C)/c1cccs1.Cl
Canonical SMILES:
CCN(C(/C=C(/c1cccs1)\c1cccs1)C)CC.Cl
InChI:
InChI=1S/C16H21NS2.ClH/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16;/h6-13H,4-5H2,1-3H3;1H
InChIKey:
AOBYZQVXPIBGCZ-UHFFFAOYSA-N

Cite this record

CBID:178501 http://www.chembase.cn/molecule-178501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine hydrochloride
IUPAC Traditional name
diethylthiambutene hydrochloride
Synonyms
2-Acetamido-1,3,4-thiadiazole
2-Acetylamino-1,3,4-thiadiazole
NSC 4729
N-1,3,4-Thiadiazol-2-ylacetamide
CAS Number
5393-55-5
PubChem SID
164234411
PubChem CID
8585

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T343950 external link Add to cart
PubChem 8585 external link
Data Source Data ID Price
TRC
T343950 external link Add to cart Please log in.
Data Source Data ID
PubChem 8585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6178688  LogD (pH = 7.4) 3.0968957 
Log P 4.9137106  Molar Refractivity 96.1678 cm3
Polarizability 33.319324 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T343950 external link
N-1,3,4-Thiadiazol-2-ylacetamide is an impurity of Acetazolamide (A161500). Acetazolamide impurity B.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zarghi, A., et al.: J. Pharm. Biomed. Anal., 28, 169 (2002)
  • • Subbarao, D., et al.: J. Chromatogr., 67, 841 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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