4-formyl-N-(4-nitrophenyl)piperazine-1-carbothioamide

• ChemBase ID: 74599
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: [N+](=O)(c1ccc(cc1)NC(=S)N1CCN(CC1)C=O)[O-]
• Canonical SMILES: O=CN1CCN(CC1)C(=S)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N4O3S/c17-9-14-5-7-15(8-6-14)12(20)13-10-1-3-11(4-2-10)16(18)19/h1-4,9H,5-8H2,(H,13,20)
• InChIKey: NLRIKMMRAZECJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
• IUPAC Traditional name: 4-formyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
• Synonyms: 4-{[(4-Nitrophenyl)amino]thioxomethyl}piperazinecarboxaldehyde

Database IDs

• MDL Number: MFCD02662121
• PubChem SID: 162039518
• PubChem CID: 2737721

CALCULATED PROPERTIES

• Acid pKa: 9.259609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1798595
• LogD (pH = 7.4): 1.1742713
• Log P: 1.1799318
• Molar Refractivity: 80.5375 cm^3
• Polarizability: 29.4605 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true