({[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanyl)methanimidamide hydrobromide

• ChemBase ID: 101931
• Molecular Formular: C10H11BrN4S2
• Molecular Mass: 331.25514
• Monoisotopic Mass: 329.96085037
• SMILES: n1nc(cs1)c1ccc(CSC(=N)N)cc1.Br
• Canonical SMILES: NC(=N)SCc1ccc(cc1)c1nnsc1.Br
• InChI: InChI=1S/C10H10N4S2.BrH/c11-10(12)15-5-7-1-3-8(4-2-7)9-6-16-14-13-9;/h1-4,6H,5H2,(H3,11,12);1H
• InChIKey: JQFZBRXDJULSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: {[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanylmethanimidamide hydrobromide
• Synonyms: 4-(1,2,3-thiadiazol-4-yl)benzyl aminomethanimidothioate hydrobromide

Database IDs

• CAS Number: 253586-55-9
• MDL Number: MFCD00207665
• PubChem SID: 162088411
• PubChem CID: 2739260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24154414
• LogD (pH = 7.4): 0.3157998
• Log P: 2.655969
• Molar Refractivity: 78.7033 cm^3
• Polarizability: 26.830925 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%