4-amino-2-(butylsulfanyl)benzamide

• ChemBase ID: 36172
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(cc(cc1)N)SCCCC)C(=O)N
• Canonical SMILES: CCCCSc1cc(N)ccc1C(=O)N
• InChI: InChI=1S/C11H16N2OS/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H2,13,14)
• InChIKey: ZRWKJGNZCZVPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(butylsulfanyl)benzamide
• IUPAC Traditional name: 4-amino-2-(butylsulfanyl)benzamide
• Synonyms: 4-Amino-2-(butylthio)benzamide

Database IDs

• MDL Number: MFCD12027517
• PubChem SID: 160999479
• PubChem CID: 25219902

CALCULATED PROPERTIES

• Acid pKa: 14.723925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8411921
• LogD (pH = 7.4): 1.8432717
• Log P: 1.8432983
• Molar Refractivity: 66.5185 cm^3
• Polarizability: 24.711836 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false