1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione

C20H19NOS — CID 2137754

IUPAC1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione
SMILESS=c1cc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2
InChIInChI=1S/C20H19NOS/c23-20-13-19(15-7-2-1-3-8-15)21(14-16-9-6-12-22-16)18-11-5-4-10-17(18)20/h1-3,6-9,12-13H,4-5,10-11,14H2
InChIKeyIOCZMENTUWJGDH-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.40
Rot. Bonds3

About 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione

1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione (PubChem CID 2137754) has the molecular formula C20H19NOS and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione
PubChem CID2137754
Molecular FormulaC20H19NOS
Molecular Weight321.44 g/mol
Exact Mass321.12
IUPAC Name1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione
SMILESS=c1cc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2
InChIInChI=1S/C20H19NOS/c23-20-13-19(15-7-2-1-3-8-15)21(14-16-9-6-12-22-16)18-11-5-4-10-17(18)20/h1-3,6-9,12-13H,4-5,10-11,14H2
InChIKeyIOCZMENTUWJGDH-UHFFFAOYSA-N
XLogP5.40
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione (CID 2137754) is 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione is S=c1cc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione?
The InChIKey is IOCZMENTUWJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c23-20-13-19(15-7-2-1-3-8-15)21(14-16-9-6-12-22-16)18-11-5-4-10-17(18)20/h1-3,6-9,12-13H,4-5,10-11,14H2.
What are the key properties of 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione?
1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione has a molecular weight of 321.44 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinoline-4-thione is sourced from PubChem (CID 2137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).