Basic information
- CAS
39978-42-2- Standard SMILES
O=C(NN=CC=Cc1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])s1- InChIKey
IDUMOVRJNBNOTR-UHFFFAOYSA-N- Molecular formula
- C12H8N4O6S
- Average molar mass
- 336.28 g/mol
- Monoisotopic mass
- 336.01645516
Overview
See also: Nifurzide (annotation moved to).
Names & identifiers
- Preferred name
- 5-nitro-N'-[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]thiophene-2-carbohydrazide
- IUPAC
- 5-nitro-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]thiophene-2-carboxamide
- English name
- nifurzide
- Molecular formula
- C12H8N4O6S
- Molecular weight
- 336.28
Names & synonyms
SCHEMBL467248orb1701871DTXSID308659822-Thiophenecarboxylic acid, 5-nitro-, 2-[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]hydrazideNS000578195-nitro-N'-[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]thiophene-2-carbohydrazidenifurzideRicrideneN'-[3-(5-Nitro-2-furyl)-2-propenylidene]-5-nitro-2-thiophenecarbohydrazide5-Nitro-2-thiophenecarboxylic acid N'-[3-(5-nitro-2-furyl)-2-propenylidene] hydrazide
Database identifiers
- CAS
39978-42-2- PubChem CID
- 65978
- DTXSID
DTXSID30865982
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Melting point
- 235 · 235-236°
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 10.31 · 10.31±0.46(Predicted)
- FDA UNII
- 35 R6K4C26 · Z35R6K4C26
- ATC code
- 7 AX04 · A07AX04
- Toxicity
- 50 orally · LD50 orally in mice: 3200 mg/kg (Szarvasi, Fontaine, 1972)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orally in mice: 3200 mg/kg (Szarvasi, Fontaine, 1972)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Nifurzide is a member of thiophenes and a C-nitro compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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