4-amino-2-(ethylsulfanyl)-N-methylbenzamide

• ChemBase ID: 36175
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(c(cc(cc1)N)SCC)C(=O)NC
• Canonical SMILES: CCSc1cc(N)ccc1C(=O)NC
• InChI: InChI=1S/C10H14N2OS/c1-3-14-9-6-7(11)4-5-8(9)10(13)12-2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: GRAFWHDAPZRETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(ethylsulfanyl)-N-methylbenzamide
• IUPAC Traditional name: 4-amino-2-(ethylsulfanyl)-N-methylbenzamide
• Synonyms: 4-Amino-2-(ethylthio)-N-methylbenzamide

Database IDs

• MDL Number: MFCD12027520
• PubChem SID: 160999482
• PubChem CID: 25219905

CALCULATED PROPERTIES

• Acid pKa: 15.086201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0979775
• LogD (pH = 7.4): 1.0998592
• Log P: 1.0998833
• Molar Refractivity: 62.2902 cm^3
• Polarizability: 22.870695 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false