Metabolite Methimazole Epoxide Metabolite
- Name
- Methimazole Epoxide Metabolite
- Description
- Not Available
- Structure
Structure for Methimazole Epoxide Metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 130.17
Monoisotopic: 130.020083995 - Chemical Formula
- C4H6N2OS
- InChI Key
- CQUKAKIWVATNPG-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2OS/c1-6-3-2(7-3)5-4(6)8/h2-3H,1H3,(H,5,8)
- IUPAC Name
- 4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol
- SMILES
- [H]C12OC1([H])N(C)C(S)=N2
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.57905 predictedDeepCCS 1.0 (2019) [M+H]+ 130.38034 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.58826 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24195125
- Predicted Properties
Property Value Source Water Solubility 8.57 mg/mL ALOGPS logP 0.2 ALOGPS logP 1.05 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 6.88 Chemaxon pKa (Strongest Basic) 1.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.13 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 31.46 m3·mol-1 Chemaxon Polarizability 12.14 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon