3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione

C13H15NOS — CID 790792

IUPAC3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione
SMILESCCc1c(C)[nH]c2ccc(OC)cc2c1=S
InChIInChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyGWRODOLHHOXXKP-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.78
Rot. Bonds2

About 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione

3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione (PubChem CID 790792) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione.

Molecular Properties

Compound Name3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione
PubChem CID790792
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione
SMILESCCc1c(C)[nH]c2ccc(OC)cc2c1=S
InChIInChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyGWRODOLHHOXXKP-UHFFFAOYSA-N
XLogP3.78
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione?
The IUPAC name of 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione (CID 790792) is 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione.
What is the SMILES notation for 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione?
The canonical SMILES for 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione is CCc1c(C)[nH]c2ccc(OC)cc2c1=S.
What is the InChIKey of 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione?
The InChIKey is GWRODOLHHOXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione?
3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione has a molecular weight of 233.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methoxy-2-methyl-1H-quinoline-4-thione is sourced from PubChem (CID 790792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).