isoquinoline-8-carbothioamide

• ChemBase ID: 811143
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: c1c(c2c(cc1)ccnc2)C(=S)N
• Canonical SMILES: NC(=S)c1cccc2c1cncc2
• InChI: InChI=1S/C10H8N2S/c11-10(13)8-3-1-2-7-4-5-12-6-9(7)8/h1-6H,(H2,11,13)
• InChIKey: ZNKFWHWQVMMEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-8-carbothioamide
• IUPAC Traditional name: isoquinoline-8-carbothioamide
• Synonyms: ISOQUINOLINE-8-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 885272-58-2

CALCULATED PROPERTIES

• Acid pKa: 12.707684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4441607
• LogD (pH = 7.4): 1.4850091
• Log P: 1.48556
• Molar Refractivity: 57.4206 cm^3
• Polarizability: 23.241152 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%