2-nitrobenzene-1-carbothioamide

• ChemBase ID: 265161
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: [N+](=O)(c1c(C(=S)N)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=S)N
• InChI: InChI=1S/C7H6N2O2S/c8-7(12)5-3-1-2-4-6(5)9(10)11/h1-4H,(H2,8,12)
• InChIKey: YERIUXACOMCCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 2-nitrobenzenecarbothioamide
• Synonyms: 2-nitrobenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD07626497
• PubChem SID: 164321071
• PubChem CID: 3608805

CALCULATED PROPERTIES

• Acid pKa: 10.185572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6537479
• LogD (pH = 7.4): 1.6543735
• Log P: 1.6537399
• Molar Refractivity: 50.452 cm^3
• Polarizability: 18.402876 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.78

Product Information

• Purity: 95%