isoquinoline-5-carbothioamide

• ChemBase ID: 90253
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: n1cc2cccc(c2cc1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc2c1ccnc2
• InChI: InChI=1S/C10H8N2S/c11-10(13)9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H2,11,13)
• InChIKey: DPEOEFCQYUIPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-carbothioamide
• IUPAC Traditional name: isoquinoline-5-carbothioamide
• Synonyms: ISOQUINOLINE-5-CARBOTHIOIC ACID AMIDE; Isoquinoline-5-carbothioic acid amide; Isoquinoline-5-thiocarboxamide

Database IDs

• CAS Number: 885272-56-0
• PubChem SID: 162077087
• PubChem CID: 44119599

CALCULATED PROPERTIES

• Acid pKa: 12.906015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4401963
• LogD (pH = 7.4): 1.484952
• Log P: 1.48556
• Molar Refractivity: 57.4206 cm^3
• Polarizability: 23.241117 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%