RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0109184 | |
|---|---|---|
| RefMet name | Propylthiouracil | |
| Systematic name | 6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 170.051384 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C7H10N2OS | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 42886 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) | |
| InChIKey | KNAHARQHSZJURB-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CCCc1cc(=O)[nH]c(=S)[nH]1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Nucleic acids | |
| Main Class | Pyrimidines | |
| Sub Class | Pyrimidones | |
| Distribution of Propylthiouracil in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Propylthiouracil | |
| External Links | ||
| Pubchem CID | 657298 | |
| ChEBI ID | 8502 | |
| KEGG ID | C07569 | |
| HMDB ID | HMDB0014690 | |
| Chemspider ID | 571424 | |
| MetaCyc ID | CPD-11429 | |
| EPA CompTox | DTXCID101209 | |
| Spectral data for Propylthiouracil standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
