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

• ChemBase ID: 186146
• Molecular Formular: C8H15N5OS
• Molecular Mass: 229.3026
• Monoisotopic Mass: 229.09973113
• SMILES: N1(C(=S)NC(C1=O)CCCNC(=N)N)C
• Canonical SMILES: NC(=N)NCCCC1NC(=S)N(C1=O)C
• InChI: InChI=1S/C8H15N5OS/c1-13-6(14)5(12-8(13)15)3-2-4-11-7(9)10/h5H,2-4H2,1H3,(H,12,15)(H4,9,10,11)
• InChIKey: HVQMGDOUFZWEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242056
• PubChem CID: 3761315

CALCULATED PROPERTIES

• Acid pKa: 11.054081
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0935702
• LogD (pH = 7.4): -3.0906339
• Log P: -1.7988873
• Molar Refractivity: 71.8534 cm^3
• Polarizability: 23.547098 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds