1-amino-5-fluoro-4H-isoquinoline-3-thione

C9H7FN2S — CID 58429280

IUPAC1-amino-5-fluoro-4H-isoquinoline-3-thione
SMILESNC1=NC(=S)Cc2c(F)cccc21
InChIInChI=1S/C9H7FN2S/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-3H,4H2,(H2,11,12,13)
InChIKeyWWZBAXCBIXKJBZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.41
Rot. Bonds

About 1-amino-5-fluoro-4H-isoquinoline-3-thione

1-amino-5-fluoro-4H-isoquinoline-3-thione (PubChem CID 58429280) has the molecular formula C9H7FN2S and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-amino-5-fluoro-4H-isoquinoline-3-thione.

Molecular Properties

Compound Name1-amino-5-fluoro-4H-isoquinoline-3-thione
PubChem CID58429280
Molecular FormulaC9H7FN2S
Molecular Weight194.23 g/mol
Exact Mass194.03
IUPAC Name1-amino-5-fluoro-4H-isoquinoline-3-thione
SMILESNC1=NC(=S)Cc2c(F)cccc21
InChIInChI=1S/C9H7FN2S/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-3H,4H2,(H2,11,12,13)
InChIKeyWWZBAXCBIXKJBZ-UHFFFAOYSA-N
XLogP1.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-fluoro-4H-isoquinoline-3-thione?
The IUPAC name of 1-amino-5-fluoro-4H-isoquinoline-3-thione (CID 58429280) is 1-amino-5-fluoro-4H-isoquinoline-3-thione.
What is the SMILES notation for 1-amino-5-fluoro-4H-isoquinoline-3-thione?
The canonical SMILES for 1-amino-5-fluoro-4H-isoquinoline-3-thione is NC1=NC(=S)Cc2c(F)cccc21.
What is the InChIKey of 1-amino-5-fluoro-4H-isoquinoline-3-thione?
The InChIKey is WWZBAXCBIXKJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-3H,4H2,(H2,11,12,13).
What are the key properties of 1-amino-5-fluoro-4H-isoquinoline-3-thione?
1-amino-5-fluoro-4H-isoquinoline-3-thione has a molecular weight of 194.23 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-fluoro-4H-isoquinoline-3-thione is sourced from PubChem (CID 58429280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).