1-[3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propyl]guanidine

• ChemBase ID: 183704
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: N1(C(=S)NC(C1=O)CCCNC(=N)N)c1ccccc1
• Canonical SMILES: NC(=N)NCCCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C13H17N5OS/c14-12(15)16-8-4-7-10-11(19)18(13(20)17-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H4,14,15,16)
• InChIKey: ZURXKEWGRJYSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propyl]guanidine
• IUPAC Traditional name: 1-[3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propyl]guanidine

Database IDs

• PubChem SID: 164239614
• PubChem CID: 3514323

CALCULATED PROPERTIES

• Acid pKa: 11.513301
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4356155
• LogD (pH = 7.4): -1.4328213
• Log P: 0.21315248
• Molar Refractivity: 91.631 cm^3
• Polarizability: 31.264383 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds