3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione

C20H14N2S — CID 1212566

IUPAC3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione
SMILESS=c1[nH]c2ccccc2cc1/C=N/c1cccc2ccccc12
InChIInChI=1S/C20H14N2S/c23-20-16(12-15-7-2-4-10-18(15)22-20)13-21-19-11-5-8-14-6-1-3-9-17(14)19/h1-13H,(H,22,23)/b21-13+
InChIKeySYJVHZOAWDFGKP-FYJGNVAPSA-N
MW314.41 g/mol
LogP5.80
Rot. Bonds2

About 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione

3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione (PubChem CID 1212566) has the molecular formula C20H14N2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione.

Molecular Properties

Compound Name3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione
PubChem CID1212566
Molecular FormulaC20H14N2S
Molecular Weight314.41 g/mol
Exact Mass314.09
IUPAC Name3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione
SMILESS=c1[nH]c2ccccc2cc1/C=N/c1cccc2ccccc12
InChIInChI=1S/C20H14N2S/c23-20-16(12-15-7-2-4-10-18(15)22-20)13-21-19-11-5-8-14-6-1-3-9-17(14)19/h1-13H,(H,22,23)/b21-13+
InChIKeySYJVHZOAWDFGKP-FYJGNVAPSA-N
XLogP5.80
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione?
The IUPAC name of 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione (CID 1212566) is 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione.
What is the SMILES notation for 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione?
The canonical SMILES for 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione is S=c1[nH]c2ccccc2cc1/C=N/c1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione?
The InChIKey is SYJVHZOAWDFGKP-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H14N2S/c23-20-16(12-15-7-2-4-10-18(15)22-20)13-21-19-11-5-8-14-6-1-3-9-17(14)19/h1-13H,(H,22,23)/b21-13+.
What are the key properties of 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione?
3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione has a molecular weight of 314.41 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione is sourced from PubChem (CID 1212566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).