1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium

C10H18NS+ — CID 91552447

IUPAC1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H18NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-7H2,1-4H3/q+1
InChIKeyCNPWLFANVIGTNG-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.56
Rot. Bonds3

About 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium

1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium (PubChem CID 91552447) has the molecular formula C10H18NS+ and a molecular weight of 184.33 g/mol. Its IUPAC name is 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium
PubChem CID91552447
Molecular FormulaC10H18NS+
Molecular Weight184.33 g/mol
Exact Mass184.12
IUPAC Name1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H18NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-7H2,1-4H3/q+1
InChIKeyCNPWLFANVIGTNG-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Propan-2-yl-4-propan-2-ylidene-1,3-thiazole
CID 58926074
2,4,5-Trimethyl-1,1-dimethylidene-1,3-thiazole
CID 89005494
1-But-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90686965
1-Hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90736826
2,4,5-Trimethyl-1-propyl-1,3-thiazol-1-ium
CID 90898073
2,4,5-Trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
CID 90932149
1-Ethyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 91233520
2,4,5-Trimethyl-1-pentyl-1,3-thiazol-1-ium
CID 91425404
1,2,4,5-Tetramethyl-1,3-thiazol-1-ium
CID 177726957
N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine
CID 131844754

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium (CID 91552447) is 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium is CCCC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The InChIKey is CNPWLFANVIGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-7H2,1-4H3/q+1.
What are the key properties of 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium has a molecular weight of 184.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,4,5-trimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 91552447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).