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

• ChemBase ID: 263868
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: C(=N)(CSc1cc(c(cc1)C)C)N
• Canonical SMILES: NC(=N)CSc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H14N2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H3,11,12)
• InChIKey: SNUVXKHICDGARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134963
• PubChem SID: 164319778
• PubChem CID: 28408415

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

• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%