6-isoquinolin-5-yl-1H-pyridine-2-thione

C14H10N2S — CID 106517563

IUPAC6-isoquinolin-5-yl-1H-pyridine-2-thione
SMILESS=c1cccc(-c2cccc3cnccc23)[nH]1
InChIInChI=1S/C14H10N2S/c17-14-6-2-5-13(16-14)12-4-1-3-10-9-15-8-7-11(10)12/h1-9H,(H,16,17)
InChIKeyVSLCJOIMBUHKHV-UHFFFAOYSA-N
MW238.32 g/mol
LogP3.96
Rot. Bonds1

About 6-isoquinolin-5-yl-1H-pyridine-2-thione

6-isoquinolin-5-yl-1H-pyridine-2-thione (PubChem CID 106517563) has the molecular formula C14H10N2S and a molecular weight of 238.32 g/mol. Its IUPAC name is 6-isoquinolin-5-yl-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-isoquinolin-5-yl-1H-pyridine-2-thione
PubChem CID106517563
Molecular FormulaC14H10N2S
Molecular Weight238.32 g/mol
Exact Mass238.06
IUPAC Name6-isoquinolin-5-yl-1H-pyridine-2-thione
SMILESS=c1cccc(-c2cccc3cnccc23)[nH]1
InChIInChI=1S/C14H10N2S/c17-14-6-2-5-13(16-14)12-4-1-3-10-9-15-8-7-11(10)12/h1-9H,(H,16,17)
InChIKeyVSLCJOIMBUHKHV-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-isoquinolin-4-yl-1H-pyridine-2-thione
CID 106518044
5-pyrimidin-5-ylisoquinoline
CID 141337488
4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517522
2-isoquinolin-5-ylaniline
CID 62812627
CID 159683901
CID 159683901
5-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
CID 62813158
ethane;isoquinolin-5-amine
CID 143675367
5-(3-chlorophenyl)isoquinoline
CID 23602252
5-(2-ethynylphenyl)isoquinoline
CID 172649261
5-(furan-3-yl)isoquinoline
CID 102045200
6-isoquinolin-5-ylpyridin-3-ol
CID 83128969
5-(5-bromo-3-pyridinyl)isoquinoline
CID 172649263

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-5-yl-1H-pyridine-2-thione?
The IUPAC name of 6-isoquinolin-5-yl-1H-pyridine-2-thione (CID 106517563) is 6-isoquinolin-5-yl-1H-pyridine-2-thione.
What is the SMILES notation for 6-isoquinolin-5-yl-1H-pyridine-2-thione?
The canonical SMILES for 6-isoquinolin-5-yl-1H-pyridine-2-thione is S=c1cccc(-c2cccc3cnccc23)[nH]1.
What is the InChIKey of 6-isoquinolin-5-yl-1H-pyridine-2-thione?
The InChIKey is VSLCJOIMBUHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S/c17-14-6-2-5-13(16-14)12-4-1-3-10-9-15-8-7-11(10)12/h1-9H,(H,16,17).
What are the key properties of 6-isoquinolin-5-yl-1H-pyridine-2-thione?
6-isoquinolin-5-yl-1H-pyridine-2-thione has a molecular weight of 238.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-5-yl-1H-pyridine-2-thione is sourced from PubChem (CID 106517563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).