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Entadamide B

PubChem CID: 3035981

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Compound Synonyms Entadamide B, 110225-60-0, N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide, N-(2-Hydroxyethyl)-3,3-bis(methylthio)propanamide, DTXSID00149180, Propanamide, N-(2-hydroethyl)-3,3-bis(methylthio)-, DTXCID0071671, SCHEMBL10626630
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 99.9
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Deep Smiles OCCNC=O)CCSC))SC
Heavy Atom Count 12.0
Classyfire Class Organonitrogen compounds
Classyfire Subclass Amines
Isotope Atom Count 0.0
Molecular Complexity 129.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic nitrogen compounds
Xlogp 0.3
Gsk 4 400 Rule True
Molecular Formula C7H15NO2S2
Prediction Swissadme 1.0
Inchi Key YACJUWJRBSAQIG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8571428571428571
Logs -0.882
Rotatable Bond Count 6.0
Logd 0.756
Synonyms entadamide b
Esol Class Very soluble
Functional Groups CNC(C)=O, CO, CSC(C)SC
Compound Name Entadamide B
Prediction Hob Swissadme 1.0
Exact Mass 209.054
Formal Charge 0.0
Monoisotopic Mass 209.054
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 209.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.1261831999999998
Inchi InChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10)
Smiles CSC(CC(=O)NCCO)SC
Nring 0.0
Defined Bond Stereocenter Count 0.0
Egan Rule True