3-bromothiophene-2-carbothioamide

• ChemBase ID: 101947
• Molecular Formular: C5H4BrNS2
• Molecular Mass: 222.12596
• Monoisotopic Mass: 220.89685313
• SMILES: c1(C(=S)N)c(ccs1)Br
• Canonical SMILES: NC(=S)c1sccc1Br
• InChI: InChI=1S/C5H4BrNS2/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8)
• InChIKey: LJHCNGDJUDDXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carbothioamide
• IUPAC Traditional name: 3-bromothiophene-2-carbothioamide
• Synonyms: 3-bromothiophene-2-carbothioamide

Database IDs

• CAS Number: 256529-47-2
• MDL Number: MFCD01764738
• PubChem SID: 162088269
• PubChem CID: 2740366

CALCULATED PROPERTIES

• Acid pKa: 12.387336
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3953898
• LogD (pH = 7.4): 2.3953936
• Log P: 2.3953898
• Molar Refractivity: 47.64 cm^3
• Polarizability: 18.069098 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%