2-ethyl-4-fluoroisoquinoline-1-thione

C11H10FNS — CID 155742565

IUPAC2-ethyl-4-fluoroisoquinoline-1-thione
SMILESCCn1cc(F)c2ccccc2c1=S
InChIInChI=1S/C11H10FNS/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3
InChIKeyASGAFKMSPDZIFE-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.53
Rot. Bonds1

About 2-ethyl-4-fluoroisoquinoline-1-thione

2-ethyl-4-fluoroisoquinoline-1-thione (PubChem CID 155742565) has the molecular formula C11H10FNS and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-ethyl-4-fluoroisoquinoline-1-thione.

Molecular Properties

Compound Name2-ethyl-4-fluoroisoquinoline-1-thione
PubChem CID155742565
Molecular FormulaC11H10FNS
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name2-ethyl-4-fluoroisoquinoline-1-thione
SMILESCCn1cc(F)c2ccccc2c1=S
InChIInChI=1S/C11H10FNS/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3
InChIKeyASGAFKMSPDZIFE-UHFFFAOYSA-N
XLogP3.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6,7-difluoroquinoline-4-thione
CID 22918262
2-propylisoquinoline-1-thione
CID 13298658
4-ethyl-3-(4-fluoronaphthalen-1-yl)-1,2,4-triazole
CID 114088311
(1-ethyl-7-fluoroindol-3-yl)methanamine
CID 117182293
2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione
CID 155742587
6-tert-butyl-1-ethyl-3-fluoropyrrolo[2,3-b]pyridine
CID 176615955
2-(1-ethyl-7-fluoroindol-3-yl)-2-methylpropanoic acid
CID 117197726
1-ethyl-2-fluoronaphthalene
CID 19065482
4-bromo-2-ethylisoquinolin-1-one
CID 134258740
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
3-(1-ethyl-7-fluoroindol-3-yl)propan-1-ol
CID 83967143
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoroisoquinoline-1-thione?
The IUPAC name of 2-ethyl-4-fluoroisoquinoline-1-thione (CID 155742565) is 2-ethyl-4-fluoroisoquinoline-1-thione.
What is the SMILES notation for 2-ethyl-4-fluoroisoquinoline-1-thione?
The canonical SMILES for 2-ethyl-4-fluoroisoquinoline-1-thione is CCn1cc(F)c2ccccc2c1=S.
What is the InChIKey of 2-ethyl-4-fluoroisoquinoline-1-thione?
The InChIKey is ASGAFKMSPDZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNS/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3.
What are the key properties of 2-ethyl-4-fluoroisoquinoline-1-thione?
2-ethyl-4-fluoroisoquinoline-1-thione has a molecular weight of 207.27 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoroisoquinoline-1-thione is sourced from PubChem (CID 155742565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).