6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione

• ChemBase ID: 190576
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: N1(C(=S)NC(CC1(O)C)(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: S=C1NC(C)(C)CC(N1CCc1c[nH]c2c1cccc2)(C)O
• InChI: InChI=1S/C17H23N3OS/c1-16(2)11-17(3,21)20(15(22)19-16)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18,21H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: XGKHVNVAHPOPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione
• IUPAC Traditional name: 6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione

Database IDs

• PubChem SID: 164246486
• PubChem CID: 3407780

CALCULATED PROPERTIES

• Acid pKa: 13.141587
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.988728
• LogD (pH = 7.4): 2.9887273
• Log P: 2.988729
• Molar Refractivity: 93.8692 cm^3
• Polarizability: 37.746315 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds