1-butyl-3,5-dimethylpyridine-2-thione

C11H17NS — CID 89129543

IUPAC1-butyl-3,5-dimethylpyridine-2-thione
SMILESCCCCn1cc(C)cc(C)c1=S
InChIInChI=1S/C11H17NS/c1-4-5-6-12-8-9(2)7-10(3)11(12)13/h7-8H,4-6H2,1-3H3
InChIKeyCFUXXYHXXCDFGI-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.63
Rot. Bonds3

About 1-butyl-3,5-dimethylpyridine-2-thione

1-butyl-3,5-dimethylpyridine-2-thione (PubChem CID 89129543) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-butyl-3,5-dimethylpyridine-2-thione.

Molecular Properties

Compound Name1-butyl-3,5-dimethylpyridine-2-thione
PubChem CID89129543
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name1-butyl-3,5-dimethylpyridine-2-thione
SMILESCCCCn1cc(C)cc(C)c1=S
InChIInChI=1S/C11H17NS/c1-4-5-6-12-8-9(2)7-10(3)11(12)13/h7-8H,4-6H2,1-3H3
InChIKeyCFUXXYHXXCDFGI-UHFFFAOYSA-N
XLogP3.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3,5-dimethylpyridine-2-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 1-butyl-3,5-dimethylpyridine-2-thione?
The IUPAC name of 1-butyl-3,5-dimethylpyridine-2-thione (CID 89129543) is 1-butyl-3,5-dimethylpyridine-2-thione.
What is the SMILES notation for 1-butyl-3,5-dimethylpyridine-2-thione?
The canonical SMILES for 1-butyl-3,5-dimethylpyridine-2-thione is CCCCn1cc(C)cc(C)c1=S.
What is the InChIKey of 1-butyl-3,5-dimethylpyridine-2-thione?
The InChIKey is CFUXXYHXXCDFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-5-6-12-8-9(2)7-10(3)11(12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3,5-dimethylpyridine-2-thione?
1-butyl-3,5-dimethylpyridine-2-thione has a molecular weight of 195.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-dimethylpyridine-2-thione is sourced from PubChem (CID 89129543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).