3-methyl-4-nitrobenzene-1-carbothioamide

• ChemBase ID: 298770
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: Cc1cc(ccc1[N+](=O)[O-])C(=S)N
• Canonical SMILES: NC(=S)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O2S/c1-5-4-6(8(9)13)2-3-7(5)10(11)12/h2-4H,1H3,(H2,9,13)
• InChIKey: QNPFIXDGSZDAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 3-methyl-4-nitrobenzenecarbothioamide
• Synonyms: 3-Methyl-4-nitrothiobenzamide; 3-METHYL-4-NITROTHIOBENZAMIDE; 3-甲基-4-硝基硫代苯胺

Database IDs

• MDL Number: MFCD06738330
• PubChem SID: 180684301
• PubChem CID: 55255791

CALCULATED PROPERTIES

• Acid pKa: 11.387303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1671617
• LogD (pH = 7.4): 2.1672013
• Log P: 2.1671612
• Molar Refractivity: 54.489 cm^3
• Polarizability: 20.161259 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%