3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium

C15H20NS+ — CID 67438395

IUPAC3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCCc1cccc(CC)c1-[n+]1csc(C)c1C
InChIInChI=1S/C15H20NS/c1-5-13-8-7-9-14(6-2)15(13)16-10-17-12(4)11(16)3/h7-10H,5-6H2,1-4H3/q+1
InChIKeyBPSZFYLPULOIST-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.77
Rot. Bonds3

About 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium

3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 67438395) has the molecular formula C15H20NS+ and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID67438395
Molecular FormulaC15H20NS+
Molecular Weight246.40 g/mol
Exact Mass246.13
IUPAC Name3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCCc1cccc(CC)c1-[n+]1csc(C)c1C
InChIInChI=1S/C15H20NS/c1-5-13-8-7-9-14(6-2)15(13)16-10-17-12(4)11(16)3/h7-10H,5-6H2,1-4H3/q+1
InChIKeyBPSZFYLPULOIST-UHFFFAOYSA-N
XLogP3.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium 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-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium (CID 67438395) is 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium is CCc1cccc(CC)c1-[n+]1csc(C)c1C.
What is the InChIKey of 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is BPSZFYLPULOIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NS/c1-5-13-8-7-9-14(6-2)15(13)16-10-17-12(4)11(16)3/h7-10H,5-6H2,1-4H3/q+1.
What are the key properties of 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 246.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 67438395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).