3,5-dibromobenzene-1-carbothioamide

• ChemBase ID: 88036
• Molecular Formular: C7H5Br2NS
• Molecular Mass: 294.9943
• Monoisotopic Mass: 292.85094417
• SMILES: Brc1cc(cc(c1)C(=S)N)Br
• Canonical SMILES: NC(=S)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H5Br2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
• InChIKey: AYUUMOLCQBZZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromobenzene-1-carbothioamide
• IUPAC Traditional name: 3,5-dibromobenzenecarbothioamide
• Synonyms: 3,5-Dibromothiobenzamide 98%

Database IDs

• MDL Number: MFCD01313342
• PubChem SID: 162075076
• PubChem CID: 2735938

CALCULATED PROPERTIES

• Acid pKa: 11.941136
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.251261
• LogD (pH = 7.4): 3.2512722
• Log P: 3.251261
• Molar Refractivity: 58.3729 cm^3
• Polarizability: 22.257204 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant