4-(methylsulfanyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 284043
• Molecular Formular: C8H11ClN2S
• Molecular Mass: 202.70434
• Monoisotopic Mass: 202.03314704
• SMILES: C(=N)(c1ccc(SC)cc1)N.Cl
• Canonical SMILES: CSc1ccc(cc1)C(=N)N.Cl
• InChI: InChI=1S/C8H10N2S.ClH/c1-11-7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: FUAVUXADBZDWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502058
• PubChem SID: 180669574
• PubChem CID: 21413720

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%