1-benzothiophene-3-carbothioamide

• ChemBase ID: 80596
• Molecular Formular: C9H7NS2
• Molecular Mass: 193.28858
• Monoisotopic Mass: 193.00199123
• SMILES: s1cc(c2c1cccc2)C(=S)N
• Canonical SMILES: NC(=S)c1csc2c1cccc2
• InChI: InChI=1S/C9H7NS2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11)
• InChIKey: SQGQIBRTUHBEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carbothioamide
• IUPAC Traditional name: 1-benzothiophene-3-carbothioamide
• Synonyms: 1-benzothiophene-3-carbothioamide

Database IDs

• CAS Number: 24662-24-6
• MDL Number: MFCD03659727
• PubChem SID: 162067716
• PubChem CID: 2776348

CALCULATED PROPERTIES

• Acid pKa: 13.056021
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5897806
• LogD (pH = 7.4): 2.5897813
• Log P: 2.5897806
• Molar Refractivity: 56.4674 cm^3
• Polarizability: 22.748339 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%