3-ethyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 188926
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: N1(C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCN1C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N3OS/c1-2-17-13(18)12(16-14(17)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,2,7H2,1H3,(H,16,19)
• InChIKey: VUFCMELDZVQPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-ethyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164244836
• PubChem CID: 2948471

CALCULATED PROPERTIES

• Acid pKa: 11.005026
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3439815
• LogD (pH = 7.4): 2.3438761
• Log P: 2.3439858
• Molar Refractivity: 78.8817 cm^3
• Polarizability: 31.658836 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds