1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium

C7H12NS+ — CID 172721207

IUPAC1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium
SMILESCC[s+]1cc(C)nc1C
InChIInChI=1S/C7H12NS/c1-4-9-5-6(2)8-7(9)3/h5H,4H2,1-3H3/q+1
InChIKeyGNQBYICGXMOJAZ-UHFFFAOYSA-N
MW142.25 g/mol
LogP2.47
Rot. Bonds1

About 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium

1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium (PubChem CID 172721207) has the molecular formula C7H12NS+ and a molecular weight of 142.25 g/mol. Its IUPAC name is 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium
PubChem CID172721207
Molecular FormulaC7H12NS+
Molecular Weight142.25 g/mol
Exact Mass142.07
IUPAC Name1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium
SMILESCC[s+]1cc(C)nc1C
InChIInChI=1S/C7H12NS/c1-4-9-5-6(2)8-7(9)3/h5H,4H2,1-3H3/q+1
InChIKeyGNQBYICGXMOJAZ-UHFFFAOYSA-N
XLogP2.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium (CID 172721207) is 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium is CC[s+]1cc(C)nc1C.
What is the InChIKey of 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium?
The InChIKey is GNQBYICGXMOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NS/c1-4-9-5-6(2)8-7(9)3/h5H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium?
1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium has a molecular weight of 142.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 172721207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).