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23256-30-6 molecular structure
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3-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1λ6,4-thiomorpholine-1,1-dione

ChemBase ID: 175010
Molecular Formular: C10H13N3O5S
Molecular Mass: 287.29232
Monoisotopic Mass: 287.05759153
SMILES and InChIs

SMILES:
c1cc(oc1[N+](=O)[O-])/C=N/N1CCS(=O)(=O)CC1C
Canonical SMILES:
CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-]
InChI:
InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
InChIKey:
ARFHIAQFJWUCFH-IZZDOVSWSA-N

Cite this record

CBID:175010 http://www.chembase.cn/molecule-175010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1λ6,4-thiomorpholine-1,1-dione
IUPAC Traditional name
nifurtimox
Synonyms
3-Methyl-N-[(5-nitro-2-furanyl)methylene]-4-thiomorpholinamine 1,1-Dioxide
4-(5-Nitrofurfurylideneamino)-3-methylthiomorpholine 1,1-Dioxide
BAY 2502
Bayer 2502
Lampit
(+/-)-Nifurtimox
Nifurtimox
CAS Number
23256-30-6
PubChem SID
164230920
PubChem CID
6842999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N458800 external link Add to cart
PubChem 6842999 external link
Data Source Data ID Price
TRC
N458800 external link Add to cart Please log in.
Data Source Data ID
PubChem 6842999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.26584578  LogD (pH = 7.4) -0.26584223 
Log P -0.2658422  Molar Refractivity 66.782 cm3
Polarizability 25.927639 Å3 Polar Surface Area 108.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Orange Solid expand Show data source
Melting Point
177-183°C 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 - N458800 external link
Antiprotozoal. Showing anti-Trypanosoma cruzi activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Letelier, M., et al.: Exp. Parasitol., 71, 357 (1990)
  • • Aguirre, G., et al.: Bioorg. Med. Chem., 12, 4885 (1990)
  • • Faundez, M., et al.: Antimicrob. Agents Chemother., 49, 126 (1990)
  • • Wang, Z., et al.: J. Med. Chem., 50, 3416 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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