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

• ChemBase ID: 36176
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: c1(c(cc(cc1)N)SCCCC)C(=O)NC
• Canonical SMILES: CCCCSc1cc(N)ccc1C(=O)NC
• InChI: InChI=1S/C12H18N2OS/c1-3-4-7-16-11-8-9(13)5-6-10(11)12(15)14-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
• InChIKey: MIZBXADTWPUFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027521
• PubChem SID: 160999483
• PubChem CID: 25219906

CALCULATED PROPERTIES

• Acid pKa: 15.085241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0648599
• LogD (pH = 7.4): 2.0669477
• Log P: 2.0669744
• Molar Refractivity: 71.4152 cm^3
• Polarizability: 26.55336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false