3-[(2-carbamimidoylethyl)disulfanyl]propanimidamide

• ChemBase ID: 279498
• Molecular Formular: C6H14N4S2
• Molecular Mass: 206.33216
• Monoisotopic Mass: 206.06598847
• SMILES: NC(=N)CCSSCCC(=N)N
• Canonical SMILES: NC(=N)CCSSCCC(=N)N
• InChI: InChI=1S/C6H14N4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)
• InChIKey: OHKILTRMEKHOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carbamimidoylethyl)disulfanyl]propanimidamide
• IUPAC Traditional name: 3-[(2-carbamimidoylethyl)disulfanyl]propanimidamide
• Synonyms: 3-[(3-amino-3-iminopropyl)dithio]propanimidamide

Database IDs

• MDL Number: MFCD20233668
• PubChem SID: 164335408
• PubChem CID: 517432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.576531
• LogD (pH = 7.4): -5.575257
• Log P: -0.7456296
• Molar Refractivity: 77.4922 cm^3
• Polarizability: 21.685106 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.059

Product Information

• Purity: 95%