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

• ChemBase ID: 155616
• Molecular Formular: C18H15N3OS
• Molecular Mass: 321.3962
• Monoisotopic Mass: 321.09358312
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)Cc1c[nH]c2c1cccc2
• Canonical SMILES: S=C1NC(C(=O)N1c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15N3OS/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)20-18(23)21(17)13-6-2-1-3-7-13/h1-9,11,16,19H,10H2,(H,20,23)
• InChIKey: KZXRWWVROVHSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-tryptophan

Database IDs

• CAS Number: 5789-24-2
• EC Number: 227-323-1
• MDL Number: MFCD00038415
• PubChem SID: 162249754; 24898357
• PubChem CID: 2872164

CALCULATED PROPERTIES

• Log P: 3.645136
• Molar Refractivity: 93.9107 cm^3
• Polarizability: 37.58787 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.644755
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6451359
• LogD (pH = 7.4): 3.6451118

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C18H15N3OS