{[(2,4-dichlorophenyl)methyl]sulfanyl}methanimidamide hydrobromide

• ChemBase ID: 110125
• Molecular Formular: C8H9BrCl2N2S
• Molecular Mass: 316.04546
• Monoisotopic Mass: 313.90468666
• SMILES: Br.NC(=N)SCc1c(Cl)cc(Cl)cc1
• Canonical SMILES: NC(=N)SCc1ccc(cc1Cl)Cl.Br
• InChI: InChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
• InChIKey: BNMARKYIMABDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,4-dichlorophenyl)methyl]sulfanyl}methanimidamide hydrobromide
• IUPAC Traditional name: [(2,4-dichlorophenyl)methyl]sulfanylmethanimidamide hydrobromide
• Synonyms: p-CHLOROPHENYLHYDRAZINE HYDROCHLORIDE

Database IDs

• CAS Number: 1073-70-7
• PubChem SID: 162095404
• PubChem CID: 15945669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82782197
• LogD (pH = 7.4): 0.902162
• Log P: 3.242245
• Molar Refractivity: 69.2507 cm^3
• Polarizability: 22.73165 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213844

MP Biomedicals Rare Chemical collection