| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:13:59 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016086 |
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| Identification |
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| Common Name | 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - IARC Carcinogens Group 2B
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | |
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| Chemical Formula | C6H4N4O3S |
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| Average Molecular Mass | 212.180 g/mol |
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| Monoisotopic Mass | 212.000 g/mol |
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| CAS Registry Number | 712-68-5 |
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| IUPAC Name | 5-(5-nitrofuran-2-yl)-2,3-dihydro-1,3,4-thiadiazol-2-imine |
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| Traditional Name | 5-(5-nitrofuran-2-yl)-3H-1,3,4-thiadiazol-2-imine |
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| SMILES | N=C1NN=C(S1)C1=CC=C(O1)N(=O)=O |
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| InChI Identifier | InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9) |
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| InChI Key | SXZZHGJWUBJKHH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furans |
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| Sub Class | Nitrofurans |
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| Direct Parent | Nitrofurans |
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| Alternative Parents | |
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| Substituents | - Nitroaromatic compound
- 2-nitrofuran
- 2-amino-5-substituted-1,3,4-thiadiazole
- 2-amino-1,3,4-thiadiazole
- Azole
- Thiadiazole
- Heteroaromatic compound
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic zwitterion
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1190000000-18a5e4f9eae17ca5e803 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-1290000000-003998ccdf5c414d030a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fv-9100000000-c0a3a9f101556bf4f5a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9010000000-1682f110cdd76d867f8e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-634598c5c6a876c7a844 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-6fc3476ca67135f03dc2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 61205 |
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| Kegg Compound ID | C19189 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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