{[3-(carbamimidoylsulfanyl)propyl]sulfanyl}methanimidamide dihydrobromide

• ChemBase ID: 136946
• Molecular Formular: C5H14Br2N4S2
• Molecular Mass: 354.12946
• Monoisotopic Mass: 351.90266247
• SMILES: C(CSC(=N)N)CSC(=N)N.Br.Br
• Canonical SMILES: NC(=N)SCCCSC(=N)N.Br.Br
• InChI: InChI=1S/C5H12N4S2.2BrH/c6-4(7)10-2-1-3-11-5(8)9;;/h1-3H2,(H3,6,7)(H3,8,9);2*1H
• InChIKey: VKQIPFNBHQJEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(carbamimidoylsulfanyl)propyl]sulfanyl}methanimidamide dihydrobromide
• IUPAC Traditional name: [3-(carbamimidoylsulfanyl)propyl]sulfanylmethanimidamide dihydrobromide
• Synonyms: S,S′-(1,3-Propanediyl)bis(isothiouronium bromide); S,S′-(1,3-丙二基)双(异硫脲溴化物)

Database IDs

• CAS Number: 5442-32-0
• MDL Number: MFCD00009697
• PubChem SID: 162231213
• PubChem CID: 79511

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.32128
• LogD (pH = 7.4): -4.1881237
• Log P: 0.50779986
• Molar Refractivity: 72.9534 cm^3
• Polarizability: 19.854164 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H13BrN4S2