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

• ChemBase ID: 155464
• Molecular Formular: C8H16ClN5OS
• Molecular Mass: 265.76354
• Monoisotopic Mass: 265.07640884
• SMILES: CN1C(=O)C(NC1=S)CCCNC(=N)N.Cl
• Canonical SMILES: NC(=N)NCCCC1NC(=S)N(C1=O)C.Cl
• InChI: InChI=1S/C8H15N5OS.ClH/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);1H
• InChIKey: UJLCZBXCTJPATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3119-96-8
• MDL Number: MFCD00057200
• PubChem SID: 24896870; 162249602
• PubChem CID: 16219649

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

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H15N5OS · HCl