{[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrobromide

• ChemBase ID: 110124
• Molecular Formular: C8H10BrClN2S
• Molecular Mass: 281.6004
• Monoisotopic Mass: 279.94365901
• SMILES: Br.NC(=N)SCc1ccc(Cl)cc1
• Canonical SMILES: NC(=N)SCc1ccc(cc1)Cl.Br
• InChI: InChI=1S/C8H9ClN2S.BrH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
• InChIKey: XZGYFCWZQGBICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrobromide
• IUPAC Traditional name: [(4-chlorophenyl)methyl]sulfanylmethanimidamide hydrobromide
• Synonyms: p-CHLOROBENZYLPSEUDOTHIURONIUM BROMIDE

Database IDs

• CAS Number: 90732-58-4
• PubChem SID: 162095403
• PubChem CID: 12572744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.223776
• LogD (pH = 7.4): 0.29803118
• Log P: 2.6382003
• Molar Refractivity: 64.4459 cm^3
• Polarizability: 20.821358 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213841

MP Biomedicals Rare Chemical collection