3-amino-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 241966
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: C(=O)(NCc1sccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C12H12N2OS/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8,13H2,(H,14,15)
• InChIKey: LPHNZBMRZOBHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 3-amino-N-(thiophen-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD11650816
• PubChem SID: 164297876
• PubChem CID: 43173648

CALCULATED PROPERTIES

• Acid pKa: 14.967839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8539314
• LogD (pH = 7.4): 1.8559647
• Log P: 1.8559908
• Molar Refractivity: 66.236 cm^3
• Polarizability: 24.389296 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%