2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium

C9H14NS+ — CID 90932149

IUPAC2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
SMILESC=CC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C9H14NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5H,1,6H2,2-4H3/q+1
InChIKeyMUPYAYJDRQUAMX-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.94
Rot. Bonds2

About 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium

2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium (PubChem CID 90932149) has the molecular formula C9H14NS+ and a molecular weight of 168.28 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
PubChem CID90932149
Molecular FormulaC9H14NS+
Molecular Weight168.28 g/mol
Exact Mass168.08
IUPAC Name2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
SMILESC=CC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C9H14NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5H,1,6H2,2-4H3/q+1
InChIKeyMUPYAYJDRQUAMX-UHFFFAOYSA-N
XLogP2.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(Z)-but-2-enylidene]-2-methyl-1,3-thiazole
CID 88886489
(4E)-2-methyl-4-[(2Z)-penta-2,4-dienylidene]-1,3-thiazole
CID 88886499
(5E)-5-[(Z)-but-2-enylidene]-2-methyl-4-methylidene-1,3-thiazole
CID 89272485
(4E)-4-[(Z)-but-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole
CID 89277021
1-But-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90686965
2,4,5-Trimethyl-1-propyl-1,3-thiazol-1-ium
CID 90898073
1-Ethyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 91233520
1-Butyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 91552447
Ethane;2-methyl-4-methylidene-1,3-thiazole
CID 123577981
(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-thiazole
CID 129147821
(4E,5E)-2-methyl-4,5-bis(prop-2-enylidene)-1,3-thiazole
CID 129213350
(4E)-4-ethylidene-2-methyl-N-prop-1-en-2-yl-1,3-thiazol-5-imine
CID 132002572

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium?
The IUPAC name of 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium (CID 90932149) is 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium.
What is the SMILES notation for 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium?
The canonical SMILES for 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium is C=CC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium?
The InChIKey is MUPYAYJDRQUAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5H,1,6H2,2-4H3/q+1.
What are the key properties of 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium?
2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium has a molecular weight of 168.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium is sourced from PubChem (CID 90932149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).