1-ethyl-7-methoxyquinoline-2-thione

C12H13NOS — CID 3239559

IUPAC1-ethyl-7-methoxyquinoline-2-thione
SMILESCCn1c(=S)ccc2ccc(OC)cc21
InChIInChI=1S/C12H13NOS/c1-3-13-11-8-10(14-2)6-4-9(11)5-7-12(13)15/h4-8H,3H2,1-2H3
InChIKeyVUHNUGWFILOWLL-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.40
Rot. Bonds2

About 1-ethyl-7-methoxyquinoline-2-thione

1-ethyl-7-methoxyquinoline-2-thione (PubChem CID 3239559) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-ethyl-7-methoxyquinoline-2-thione.

Molecular Properties

Compound Name1-ethyl-7-methoxyquinoline-2-thione
PubChem CID3239559
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-ethyl-7-methoxyquinoline-2-thione
SMILESCCn1c(=S)ccc2ccc(OC)cc21
InChIInChI=1S/C12H13NOS/c1-3-13-11-8-10(14-2)6-4-9(11)5-7-12(13)15/h4-8H,3H2,1-2H3
InChIKeyVUHNUGWFILOWLL-UHFFFAOYSA-N
XLogP3.40
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.40
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-ethyl-7-methoxyquinoline-2-thione?
The IUPAC name of 1-ethyl-7-methoxyquinoline-2-thione (CID 3239559) is 1-ethyl-7-methoxyquinoline-2-thione.
What is the SMILES notation for 1-ethyl-7-methoxyquinoline-2-thione?
The canonical SMILES for 1-ethyl-7-methoxyquinoline-2-thione is CCn1c(=S)ccc2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-7-methoxyquinoline-2-thione?
The InChIKey is VUHNUGWFILOWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-13-11-8-10(14-2)6-4-9(11)5-7-12(13)15/h4-8H,3H2,1-2H3.
What are the key properties of 1-ethyl-7-methoxyquinoline-2-thione?
1-ethyl-7-methoxyquinoline-2-thione has a molecular weight of 219.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methoxyquinoline-2-thione is sourced from PubChem (CID 3239559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).