| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:24:12 UTC |
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| Update Date | 2016-11-09 01:16:16 UTC |
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| Accession Number | CHEM020765 |
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| Identification |
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| Common Name | Butamisole |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Butamisole hydrochloride, (-)-isomer | MeSH | | Butamisole hydrochloride, (+-)-isomer | MeSH | | Butamisole, (+-)-isomer | MeSH | | Butamisole hydrochloride | MeSH | | Styquin | MeSH | | Butamisole | MeSH | | N-(3-{2h,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-methylpropanimidate | Generator |
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| Chemical Formula | C15H19N3OS |
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| Average Molecular Mass | 289.400 g/mol |
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| Monoisotopic Mass | 289.125 g/mol |
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| CAS Registry Number | 54400-59-8 |
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| IUPAC Name | N-(3-{2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-methylpropanimidic acid |
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| Traditional Name | N-(3-{2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-methylpropanimidic acid |
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| SMILES | CC(C)C(O)=NC1=CC=CC(=C1)C1CN2CCSC2=N1 |
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| InChI Identifier | InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19) |
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| InChI Key | YWDWYOALXURQPZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Anilides |
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| Direct Parent | Anilides |
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| Alternative Parents | |
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| Substituents | - Anilide
- N-arylamide
- 2-imidazoline
- Thiazolidine
- Carboxamide group
- Isothiourea
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Carboxylic acid derivative
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0006-0190000000-5f8647656af293b8e010 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9060000000-a7e5659f9b3ab49941aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-7920000000-2a6400c50addb5d9e2eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1090000000-36c4f2ce7c1dde537361 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-8190000000-f03e81d39a0b1c4a5926 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-ac0f193af24d4839cc6b | 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 | DB11503 |
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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 | 166572 |
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| Kegg Compound ID | Not Available |
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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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