isoquinoline-1-carbothioamide

• ChemBase ID: 811136
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: c1cc2c(cc1)ccnc2C(=S)N
• Canonical SMILES: NC(=S)c1nccc2c1cccc2
• InChI: InChI=1S/C10H8N2S/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H2,11,13)
• InChIKey: HLWSLJSWUSSKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-1-carbothioamide
• IUPAC Traditional name: isoquinoline-1-carbothioamide
• Synonyms: ISOQUINOLINE-1-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 435273-39-5

CALCULATED PROPERTIES

• Acid pKa: 14.575462
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8679681
• LogD (pH = 7.4): 1.8713669
• Log P: 1.8714104
• Molar Refractivity: 57.0486 cm^3
• Polarizability: 23.249844 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%