4-methoxy-3-nitrobenzene-1-carbothioamide

• ChemBase ID: 86789
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: [N+](=O)(c1c(ccc(c1)C(=S)N)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=S)N
• InChI: InChI=1S/C8H8N2O3S/c1-13-7-3-2-5(8(9)14)4-6(7)10(11)12/h2-4H,1H3,(H2,9,14)
• InChIKey: UJOANRRVCDTJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 4-methoxy-3-nitrobenzenecarbothioamide
• Synonyms: 4-methoxy-3-nitrobenzene-1-carbothioamide

Database IDs

• CAS Number: 175277-84-6
• MDL Number: MFCD00276985
• PubChem SID: 162073905
• PubChem CID: 2800250

CALCULATED PROPERTIES

• Acid pKa: 11.628698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.496069
• LogD (pH = 7.4): 1.4960915
• Log P: 1.4960686
• Molar Refractivity: 56.9152 cm^3
• Polarizability: 20.941364 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%