4-(methylsulfanyl)benzene-1-carboximidamide

• ChemBase ID: 307634
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: C(=N)(c1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C8H10N2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
• InChIKey: AKPJVNWTNVZVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzene-1-carboximidamide
• IUPAC Traditional name: 4-(methylsulfanyl)benzenecarboximidamide
• Synonyms: 4-(methylthio)benzenecarboximidamide

Database IDs

• CAS Number: 412307-75-6
• MDL Number: MFCD05663321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8934082
• LogD (pH = 7.4): -0.8841631
• Log P: 1.5219314
• Molar Refractivity: 60.4894 cm^3
• Polarizability: 18.908234 Å^3
• Polar Surface Area: 49.87 Å^2