Metabolite Methimazole N-methyl Thiourea Metabolite
- Name
- Methimazole N-methyl Thiourea Metabolite
- Description
- Not Available
- Structure
Structure for Methimazole N-methyl Thiourea Metabolite
- Synonyms
- Not Available
- UNII
- HRK3DMO87X
- CAS number
- Not Available
- Weight
- Average: 90.14
Monoisotopic: 90.025169375 - Chemical Formula
- C2H6N2S
- InChI Key
- KQJQICVXLJTWQD-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
- IUPAC Name
- methylthiourea
- SMILES
- CNC(N)=S
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 106.26849 predictedDarkChem Lite v0.1.0 [M-H]- 119.515274 predictedDeepCCS 1.0 (2019) [M+H]+ 107.29469 predictedDarkChem Lite v0.1.0 [M+H]+ 121.41069 predictedDeepCCS 1.0 (2019) [M+Na]+ 106.70989 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.9754 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2005903
- ZINC
- ZINC000004716359
- Predicted Properties
Property Value Source Water Solubility 20.1 mg/mL ALOGPS logP -0.75 ALOGPS logP -0.25 Chemaxon logS -0.65 ALOGPS pKa (Strongest Acidic) 14.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 26.03 m3·mol-1 Chemaxon Polarizability 9.09 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon