N-[(5-bromo-1H-isoindol-3-yl)methyl](methylsulfanyl)carbothioamide

• ChemBase ID: 162762
• Molecular Formular: C11H11BrN2S2
• Molecular Mass: 315.25244
• Monoisotopic Mass: 313.95470236
• SMILES: c1(ccc2c(c1)C(=NC2)CNC(=S)SC)Br
• Canonical SMILES: CSC(=S)NCC1=NCc2c1cc(Br)cc2
• InChI: InChI=1S/C11H11BrN2S2/c1-16-11(15)14-6-10-9-4-8(12)3-2-7(9)5-13-10/h2-4H,5-6H2,1H3,(H,14,15)
• InChIKey: SGIKNMBQDBAPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-1H-isoindol-3-yl)methyl](methylsulfanyl)carbothioamide
• IUPAC Traditional name: N-[(6-bromo-3H-isoindol-1-yl)methyl]methylsulfanylcarbothioamide
• Synonyms: N-[(5-Bromo-1H-isoindol-3-yl)methyl]carbamodithioic Acid Methyl Ester; 5-Bromo Brassinin

Database IDs

• CAS Number: 1076199-55-7
• PubChem SID: 162256897
• PubChem CID: 45038435

CALCULATED PROPERTIES

• Acid pKa: 7.4319825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3819835
• LogD (pH = 7.4): 3.202911
• Log P: 3.4457178
• Molar Refractivity: 78.3057 cm^3
• Polarizability: 29.88419 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - B680375

A derivative of Brassinin.