Metabolite Famotidine S-oxide
- Name
- Famotidine S-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- KGG3Y4C7RV
- CAS number
- Not Available
- Weight
- Average: 353.43
Monoisotopic: 353.039850893 - Chemical Formula
- C8H15N7O3S3
- InChI Key
- LAZSSGBZNCVJCB-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)
- IUPAC Name
- 3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropanimidamide
- SMILES
- NC(N)=NC1=NC(CS(=O)CCC(N)=NS(N)(=O)=O)=CS1
- Reactions
- Famotidine Famotidine S-oxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.6482 predictedDeepCCS 1.0 (2019) [M+H]+ 167.00621 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.58908 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.653 mg/mL ALOGPS logP -1.4 ALOGPS logP -3.6 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.28 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 192.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 81.99 m3·mol-1 Chemaxon Polarizability 33.29 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