5-(1H-indol-3-ylmethyl)-3-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 188687
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: N1(C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2)CC=C
• Canonical SMILES: C=CCN1C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N3OS/c1-2-7-18-14(19)13(17-15(18)20)8-10-9-16-12-6-4-3-5-11(10)12/h2-6,9,13,16H,1,7-8H2,(H,17,20)
• InChIKey: JOKGZAOBPYKGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244597
• PubChem CID: 3144327

CALCULATED PROPERTIES

• Acid pKa: 10.943318
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7184227
• LogD (pH = 7.4): 2.7183013
• Log P: 2.7184277
• Molar Refractivity: 83.2958 cm^3
• Polarizability: 33.27006 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds