N-(2,5-dibromophenyl)benzenecarbothioamide

• ChemBase ID: 294593
• Molecular Formular: C13H9Br2NS
• Molecular Mass: 371.09026
• Monoisotopic Mass: 368.88224429
• SMILES: S=C(Nc1cc(Br)ccc1Br)c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)NC(=S)c1ccccc1)Br
• InChI: InChI=1S/C13H9Br2NS/c14-10-6-7-11(15)12(8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
• InChIKey: AXZADIUKALWURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dibromophenyl)benzenecarbothioamide
• IUPAC Traditional name: N-(2,5-dibromophenyl)benzenecarbothioamide
• Synonyms: N-(2,5-Dibromophenyl)benzothioamide

Database IDs

• CAS Number: 944719-96-4
• PubChem SID: 180680124
• PubChem CID: 16743250

CALCULATED PROPERTIES

• Acid pKa: 10.71003
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.4925027
• LogD (pH = 7.4): 5.4923034
• Log P: 5.4925056
• Molar Refractivity: 84.828 cm^3
• Polarizability: 31.82035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%