Metabolite Methimazole Dihydrodiol Metabolite
- Name
- Methimazole Dihydrodiol Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 148.18
Monoisotopic: 148.03064868 - Chemical Formula
- C4H8N2O2S
- InChI Key
- PMLULKKCEWWGHV-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H8N2O2S/c1-6-3(8)2(7)5-4(6)9/h2-3,7-8H,1H3,(H,5,9)
- IUPAC Name
- 1-methyl-2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol
- SMILES
- CN1C(O)C(O)N=C1S
- Reactions
- Methimazole Methimazole Epoxide Metabolite
- Methimazole Epoxide Metabolite Methimazole Dihydrodiol Metabolite
- Methimazole Dihydrodiol Metabolite Methimazole Glyoxal Metabolite
- Methimazole Dihydrodiol Metabolite Methimazole N-methyl Thiourea Metabolite
- Methimazole N-methyl Thiourea Metabolite Methimazole Sulfenic Acid Metabolite (Open)
- Methimazole Sulfenic Acid Metabolite (Open) Methimazole Sulfinic Acid Metabolite (Open)
- Methimazole N-methyl Thiourea Metabolite Methimazole Sulfenic Acid Metabolite (Open)
- Methimazole Epoxide Metabolite Methimazole Dihydrodiol Metabolite
- Methimazole Methimazole Epoxide Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 126.4967054 predictedDarkChem Lite v0.1.0 [M-H]- 121.61107 predictedDeepCCS 1.0 (2019) [M+H]+ 127.5304054 predictedDarkChem Lite v0.1.0 [M+H]+ 123.7202 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.0355054 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.16856 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2044123
- Predicted Properties
Property Value Source Water Solubility 16.4 mg/mL ALOGPS logP -0.23 ALOGPS logP -0.11 Chemaxon logS -0.95 ALOGPS pKa (Strongest Acidic) 6.89 Chemaxon pKa (Strongest Basic) 1.27 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 56.06 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 34.97 m3·mol-1 Chemaxon Polarizability 13.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon