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

• ChemBase ID: 14628
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(C(=O)NCc2cccs2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)NCc1cccs1
• InChI: InChI=1S/C12H12N2OS/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7H,8,13H2,(H,14,15)
• InChIKey: DRESFVGIWUNALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-amino-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 4-Amino-N-thiophen-2-ylmethyl-benzamide

Database IDs

• CAS Number: 436095-49-7
• MDL Number: MFCD04035387
• PubChem SID: 160977935
• PubChem CID: 1132839

CALCULATED PROPERTIES

• Acid pKa: 15.586173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8534254
• LogD (pH = 7.4): 1.8559583
• Log P: 1.8559908
• Molar Refractivity: 66.236 cm^3
• Polarizability: 24.388464 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