2-[(3,4-dimethylphenyl)sulfanyl]ethanimidamide hydrochloride

• ChemBase ID: 264120
• Molecular Formular: C10H15ClN2S
• Molecular Mass: 230.7575
• Monoisotopic Mass: 230.06444717
• SMILES: C(=N)(CSc1cc(c(cc1)C)C)N.Cl
• Canonical SMILES: NC(=N)CSc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C10H14N2S.ClH/c1-7-3-4-9(5-8(7)2)13-6-10(11)12;/h3-5H,6H2,1-2H3,(H3,11,12);1H
• InChIKey: FJNHKHQSGIUPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethylphenyl)sulfanyl]ethanimidamide hydrochloride
• IUPAC Traditional name: 2-[(3,4-dimethylphenyl)sulfanyl]ethanimidamide hydrochloride
• Synonyms: 2-[(3,4-dimethylphenyl)sulfanyl]ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD13196251
• PubChem SID: 164320030
• PubChem CID: 45792494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35745844
• LogD (pH = 7.4): -0.3451183
• Log P: 2.0578408
• Molar Refractivity: 69.5478 cm^3
• Polarizability: 22.454466 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%