Metabolite 3-methyl-2-thiohydantoin
- Name
- 3-methyl-2-thiohydantoin
- Description
- Not Available
- Structure
Structure for 3-methyl-2-thiohydantoin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 130.17
Monoisotopic: 130.020083995 - Chemical Formula
- C4H6N2OS
- InChI Key
- MEJHYNPOIFOIIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)
- IUPAC Name
- 3-methyl-2-sulfanylideneimidazolidin-4-one
- SMILES
- CN1C(=O)CNC1=S
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.45092 predictedDeepCCS 1.0 (2019) [M+H]+ 125.51567 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.45372 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2301280
- ZINC
- ZINC000002537633
- Predicted Properties
Property Value Source Water Solubility 7.32 mg/mL ALOGPS logP -0.54 ALOGPS logP -0.34 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 11.18 Chemaxon pKa (Strongest Basic) -8.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.34 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 33.93 m3·mol-1 Chemaxon Polarizability 12.41 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon