1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione

C13H17N3S — CID 2998454

IUPAC1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione
SMILESCc1cc(=S)cc(C)n1CCCn1ccnc1
InChIInChI=1S/C13H17N3S/c1-11-8-13(17)9-12(2)16(11)6-3-5-15-7-4-14-10-15/h4,7-10H,3,5-6H2,1-2H3
InChIKeyZJNOYQKBMKMKHR-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione

1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione (PubChem CID 2998454) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione
PubChem CID2998454
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione
SMILESCc1cc(=S)cc(C)n1CCCn1ccnc1
InChIInChI=1S/C13H17N3S/c1-11-8-13(17)9-12(2)16(11)6-3-5-15-7-4-14-10-15/h4,7-10H,3,5-6H2,1-2H3
InChIKeyZJNOYQKBMKMKHR-UHFFFAOYSA-N
XLogP3.12
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-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 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione (CID 2998454) is 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione is Cc1cc(=S)cc(C)n1CCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione?
The InChIKey is ZJNOYQKBMKMKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11-8-13(17)9-12(2)16(11)6-3-5-15-7-4-14-10-15/h4,7-10H,3,5-6H2,1-2H3.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione?
1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione has a molecular weight of 247.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione is sourced from PubChem (CID 2998454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).