1-ethyl-2-methylquinoline-4-thione

C12H13NS — CID 3236871

IUPAC1-ethyl-2-methylquinoline-4-thione
SMILESCCn1c(C)cc(=S)c2ccccc21
InChIInChI=1S/C12H13NS/c1-3-13-9(2)8-12(14)10-6-4-5-7-11(10)13/h4-8H,3H2,1-2H3
InChIKeyYKLVWFGFWFDDQF-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.70
Rot. Bonds1

About 1-ethyl-2-methylquinoline-4-thione

1-ethyl-2-methylquinoline-4-thione (PubChem CID 3236871) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-ethyl-2-methylquinoline-4-thione.

Molecular Properties

Compound Name1-ethyl-2-methylquinoline-4-thione
PubChem CID3236871
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-ethyl-2-methylquinoline-4-thione
SMILESCCn1c(C)cc(=S)c2ccccc21
InChIInChI=1S/C12H13NS/c1-3-13-9(2)8-12(14)10-6-4-5-7-11(10)13/h4-8H,3H2,1-2H3
InChIKeyYKLVWFGFWFDDQF-UHFFFAOYSA-N
XLogP3.70
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-methylquinoline-4-thione?
The IUPAC name of 1-ethyl-2-methylquinoline-4-thione (CID 3236871) is 1-ethyl-2-methylquinoline-4-thione.
What is the SMILES notation for 1-ethyl-2-methylquinoline-4-thione?
The canonical SMILES for 1-ethyl-2-methylquinoline-4-thione is CCn1c(C)cc(=S)c2ccccc21.
What is the InChIKey of 1-ethyl-2-methylquinoline-4-thione?
The InChIKey is YKLVWFGFWFDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-13-9(2)8-12(14)10-6-4-5-7-11(10)13/h4-8H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-methylquinoline-4-thione?
1-ethyl-2-methylquinoline-4-thione has a molecular weight of 203.31 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylquinoline-4-thione is sourced from PubChem (CID 3236871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).