2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one (CHEM301106)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-08-28 22:45:51 UTC | ||||||||
| Update Date | 2026-08-28 22:45:51 UTC | ||||||||
| Accession Number | CHEM301106 | ||||||||
| Identification | |||||||||
| Common Name | 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one | ||||||||
| Class | Small Molecule | ||||||||
| Description | 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C17H13F3N2OS and an average molecular weight of 350.40 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C17H13F3N2OS | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 350.070 g/mol | ||||||||
| CAS Registry Number | 120354-29-2 | ||||||||
| IUPAC Name | 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3h-[1]benzothiolo[2,3-d]pyrimidin-4-one | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)C(F)(F)F | ||||||||
| InChI Identifier | InChI=1S/C17H13F3N2OS/c18-17(19,20)10-5-3-4-9(8-10)14-21-15(23)13-11-6-1-2-7-12(11)24-16(13)22-14/h3-5,8H,1-2,6-7H2,(H,21,22,23) | ||||||||
| InChI Key | PQECOCLDYWHRFY-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
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| Predicted Properties | Not Available | ||||||||
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| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
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| Identifiers | Not Available | ||||||||
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| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
