[(1-benzofuran-2-ylmethyl)sulfanyl]methanimidamide

• ChemBase ID: 116508
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: o1c(cc2c1cccc2)CSC(=N)N
• Canonical SMILES: NC(=N)SCc1cc2c(o1)cccc2
• InChI: InChI=1S/C10H10N2OS/c11-10(12)14-6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H3,11,12)
• InChIKey: JYPUOIMPIXJVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzofuran-2-ylmethyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (1-benzofuran-2-ylmethyl)sulfanylmethanimidamide
• Synonyms: 1-Benzofuran-2-ylmethyl imidothiocarbamate hydrobromide

Database IDs

• MDL Number: MFCD16661033
• PubChem SID: 162101012
• PubChem CID: 2732540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4569985
• LogD (pH = 7.4): -0.37925935
• Log P: 1.9573727
• Molar Refractivity: 68.5137 cm^3
• Polarizability: 23.342678 Å^3
• Polar Surface Area: 63.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.306

Product Information

• Purity: 95+%
• Salt Data: HBr