1,5-diethylpyridine-2-thione

C9H13NS — CID 59704037

IUPAC1,5-diethylpyridine-2-thione
SMILESCCc1ccc(=S)n(CC)c1
InChIInChI=1S/C9H13NS/c1-3-8-5-6-9(11)10(4-2)7-8/h5-7H,3-4H2,1-2H3
InChIKeyWVMPEOYLVYQDHB-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.80
Rot. Bonds2

About 1,5-diethylpyridine-2-thione

1,5-diethylpyridine-2-thione (PubChem CID 59704037) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1,5-diethylpyridine-2-thione.

Molecular Properties

Compound Name1,5-diethylpyridine-2-thione
PubChem CID59704037
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1,5-diethylpyridine-2-thione
SMILESCCc1ccc(=S)n(CC)c1
InChIInChI=1S/C9H13NS/c1-3-8-5-6-9(11)10(4-2)7-8/h5-7H,3-4H2,1-2H3
InChIKeyWVMPEOYLVYQDHB-UHFFFAOYSA-N
XLogP2.80
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.80
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 1,5-diethylpyridine-2-thione?
The IUPAC name of 1,5-diethylpyridine-2-thione (CID 59704037) is 1,5-diethylpyridine-2-thione.
What is the SMILES notation for 1,5-diethylpyridine-2-thione?
The canonical SMILES for 1,5-diethylpyridine-2-thione is CCc1ccc(=S)n(CC)c1.
What is the InChIKey of 1,5-diethylpyridine-2-thione?
The InChIKey is WVMPEOYLVYQDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-8-5-6-9(11)10(4-2)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,5-diethylpyridine-2-thione?
1,5-diethylpyridine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethylpyridine-2-thione is sourced from PubChem (CID 59704037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).