[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]methanimidamide hydrobromide

• ChemBase ID: 171990
• Molecular Formular: C11H15BrN4O2S
• Molecular Mass: 347.2314
• Monoisotopic Mass: 346.00990874
• SMILES: n12c(=O)c(c(n1c(c(c2=O)C)CSC(=N)N)C)C.Br
• Canonical SMILES: Cc1c(CSC(=N)N)n2n(c1=O)c(=O)c(c2C)C.Br
• InChI: InChI=1S/C11H14N4O2S.BrH/c1-5-7(3)14-8(4-18-11(12)13)6(2)10(17)15(14)9(5)16;/h4H2,1-3H3,(H3,12,13);1H
• InChIKey: QOBGGUPFQSVYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]methanimidamide hydrobromide
• IUPAC Traditional name: ({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanylmethanimidamide hydrobromide
• Synonyms: Bimanylisothiouronium Bromide; (Isothiouronium)bimane Hydrobromide

Database IDs

• PubChem SID: 164227900
• PubChem CID: 71749642

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.173577
• LogD (pH = 7.4): -2.0975175
• Log P: 0.24081999
• Molar Refractivity: 82.6707 cm^3
• Polarizability: 26.47064 Å^3
• Polar Surface Area: 90.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - I917500

A fluorescent reagent.