N-{4-[(carbamimidoylmethyl)sulfanyl]phenyl}-2,2-dimethylpropanamide hydrochloride

• ChemBase ID: 243100
• Molecular Formular: C13H20ClN3OS
• Molecular Mass: 301.8354
• Monoisotopic Mass: 301.10156096
• SMILES: C(=O)(Nc1ccc(SCC(=N)N)cc1)C(C)(C)C.Cl
• Canonical SMILES: NC(=N)CSc1ccc(cc1)NC(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C13H19N3OS.ClH/c1-13(2,3)12(17)16-9-4-6-10(7-5-9)18-8-11(14)15;/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17);1H
• InChIKey: LDJDIGNMXXZFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(carbamimidoylmethyl)sulfanyl]phenyl}-2,2-dimethylpropanamide hydrochloride
• IUPAC Traditional name: N-{4-[(carbamimidoylmethyl)sulfanyl]phenyl}-2,2-dimethylpropanamide hydrochloride
• Synonyms: N-{4-[(carbamimidoylmethyl)sulfanyl]phenyl}-2,2-dimethylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22578590
• PubChem SID: 164299010
• PubChem CID: 71757164

CALCULATED PROPERTIES

• Acid pKa: 13.908432
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3470537
• LogD (pH = 7.4): -0.33465913
• Log P: 2.0682447
• Molar Refractivity: 88.0308 cm^3
• Polarizability: 29.319572 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%