2-(4-nitrophenyl)ethanethioamide

• ChemBase ID: 81444
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: [N+](=O)(c1ccc(cc1)CC(=S)N)[O-]
• Canonical SMILES: NC(=S)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O2S/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4H,5H2,(H2,9,13)
• InChIKey: NTDKSXYIORROEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethanethioamide
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanethioamide
• Synonyms: 2-(4-nitrophenyl)ethanethioamide; 2-(4-Nitrophenyl)ethanethioamide; 4-(2-Amino-2-thioxoethyl)nitrobenzene; 2-(4-Nitrophenyl)thioacetamide

Database IDs

• CAS Number: 76254-70-1
• MDL Number: MFCD00278445
• PubChem SID: 162068563
• PubChem CID: 2777337

CALCULATED PROPERTIES

• Acid pKa: 12.597952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.633487
• LogD (pH = 7.4): 1.6334895
• Log P: 1.6339053
• Molar Refractivity: 54.5034 cm^3
• Polarizability: 20.434347 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%