3-benzyl-1H-quinoline-2-thione

C16H13NS — CID 1440303

IUPAC3-benzyl-1H-quinoline-2-thione
SMILESS=c1[nH]c2ccccc2cc1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18)
InChIKeyKMFZCDXUPXIHSE-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.49
Rot. Bonds2

About 3-benzyl-1H-quinoline-2-thione

3-benzyl-1H-quinoline-2-thione (PubChem CID 1440303) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-benzyl-1H-quinoline-2-thione.

Molecular Properties

Compound Name3-benzyl-1H-quinoline-2-thione
PubChem CID1440303
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name3-benzyl-1H-quinoline-2-thione
SMILESS=c1[nH]c2ccccc2cc1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18)
InChIKeyKMFZCDXUPXIHSE-UHFFFAOYSA-N
XLogP4.49
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.49
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 3-benzyl-1H-quinoline-2-thione?
The IUPAC name of 3-benzyl-1H-quinoline-2-thione (CID 1440303) is 3-benzyl-1H-quinoline-2-thione.
What is the SMILES notation for 3-benzyl-1H-quinoline-2-thione?
The canonical SMILES for 3-benzyl-1H-quinoline-2-thione is S=c1[nH]c2ccccc2cc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-quinoline-2-thione?
The InChIKey is KMFZCDXUPXIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18).
What are the key properties of 3-benzyl-1H-quinoline-2-thione?
3-benzyl-1H-quinoline-2-thione has a molecular weight of 251.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-quinoline-2-thione is sourced from PubChem (CID 1440303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).