1H-quinoline-4-thione

C9H7NS — CID 5252821

IUPAC1H-quinoline-4-thione
SMILESS=c1cc[nH]c2ccccc12
InChIInChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
InChIKeyROYCCMJSURLMLI-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.90
Rot. Bonds

About 1H-quinoline-4-thione

1H-quinoline-4-thione (PubChem CID 5252821) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 1H-quinoline-4-thione.

Molecular Properties

Compound Name1H-quinoline-4-thione
PubChem CID5252821
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name1H-quinoline-4-thione
SMILESS=c1cc[nH]c2ccccc12
InChIInChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
InChIKeyROYCCMJSURLMLI-UHFFFAOYSA-N
XLogP2.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1H-quinoline-4-thione?
The IUPAC name of 1H-quinoline-4-thione (CID 5252821) is 1H-quinoline-4-thione.
What is the SMILES notation for 1H-quinoline-4-thione?
The canonical SMILES for 1H-quinoline-4-thione is S=c1cc[nH]c2ccccc12.
What is the InChIKey of 1H-quinoline-4-thione?
The InChIKey is ROYCCMJSURLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11).
What are the key properties of 1H-quinoline-4-thione?
1H-quinoline-4-thione has a molecular weight of 161.23 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-quinoline-4-thione is sourced from PubChem (CID 5252821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).