benzene-1,4-dicarbothioamide

• ChemBase ID: 85154
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: S=C(c1ccc(cc1)C(=S)N)N
• Canonical SMILES: NC(=S)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C8H8N2S2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: USHPIZCRGQUHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarbothioamide
• IUPAC Traditional name: benzene-1,4-dicarbothioamide
• Synonyms: benzene-1,4-dicarbothioamide; Dithioterephtalamide; Benzene-1,4-dithiocarboxamide; 苯-1,4-二硫代苯甲酰胺

Database IDs

• CAS Number: 13363-51-4
• MDL Number: MFCD00046866
• PubChem SID: 162072270
• PubChem CID: 2795175

CALCULATED PROPERTIES

• Acid pKa: 12.060662
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.4542657
• LogD (pH = 7.4): 1.454274
• Log P: 1.4542656
• Molar Refractivity: 60.1966 cm^3
• Polarizability: 22.764969 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280E-P309-P310

Product Information

• Purity: 97%