2-{[4-(propan-2-yl)phenyl]sulfanyl}ethanimidamide hydrochloride

• ChemBase ID: 240207
• Molecular Formular: C11H17ClN2S
• Molecular Mass: 244.78408
• Monoisotopic Mass: 244.08009723
• SMILES: C(=N)(CSc1ccc(cc1)C(C)C)N.Cl
• Canonical SMILES: CC(c1ccc(cc1)SCC(=N)N)C.Cl
• InChI: InChI=1S/C11H16N2S.ClH/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13;/h3-6,8H,7H2,1-2H3,(H3,12,13);1H
• InChIKey: CYCXFVFGCQCBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)phenyl]sulfanyl}ethanimidamide hydrochloride
• IUPAC Traditional name: 2-[(4-isopropylphenyl)sulfanyl]ethanimidamide hydrochloride
• Synonyms: 2-{[4-(propan-2-yl)phenyl]sulfanyl}ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22392086
• PubChem SID: 164296117
• PubChem CID: 71756493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1392919
• LogD (pH = 7.4): -0.1269381
• Log P: 2.2760072
• Molar Refractivity: 73.6562 cm^3
• Polarizability: 24.377438 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%