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

• ChemBase ID: 133897
• Molecular Formular: C13H18ClN5OS
• Molecular Mass: 327.83292
• Monoisotopic Mass: 327.0920589
• SMILES: c1ccc(cc1)N1C(=O)[C@@H](NC1=S)CCCNC(=N)N.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H]1NC(=S)N(C1=O)c1ccccc1.Cl
• InChI: InChI=1S/C13H17N5OS.ClH/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);1H/t10-;/m0./s1
• InChIKey: IXKPSQGERWCHMF-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]propyl}guanidine hydrochloride
• IUPAC Traditional name: 1-{3-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]propyl}guanidine hydrochloride
• Synonyms: PTH-arginine hydrochloride

Database IDs

• CAS Number: 117756-28-2
• MDL Number: MFCD00060177
• PubChem SID: 162228174; 24898826
• PubChem CID: 16219894

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

Safety Information

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