4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium

C13H16NS+ — CID 134908045

IUPAC4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium
SMILESCc1csc[n+]1C(C)Cc1ccccc1
InChIInChI=1S/C13H16NS/c1-11(14-10-15-9-12(14)2)8-13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/q+1
InChIKeyLJGKUINRONTKKM-UHFFFAOYSA-N
MW218.35 g/mol
LogP3.15
Rot. Bonds3

About 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium

4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium (PubChem CID 134908045) has the molecular formula C13H16NS+ and a molecular weight of 218.35 g/mol. Its IUPAC name is 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium
PubChem CID134908045
Molecular FormulaC13H16NS+
Molecular Weight218.35 g/mol
Exact Mass218.10
IUPAC Name4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium
SMILESCc1csc[n+]1C(C)Cc1ccccc1
InChIInChI=1S/C13H16NS/c1-11(14-10-15-9-12(14)2)8-13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/q+1
InChIKeyLJGKUINRONTKKM-UHFFFAOYSA-N
XLogP3.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium?
The IUPAC name of 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium (CID 134908045) is 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium?
The canonical SMILES for 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium is Cc1csc[n+]1C(C)Cc1ccccc1.
What is the InChIKey of 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium?
The InChIKey is LJGKUINRONTKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NS/c1-11(14-10-15-9-12(14)2)8-13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/q+1.
What are the key properties of 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium?
4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium has a molecular weight of 218.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-phenylpropan-2-yl)-1,3-thiazol-3-ium is sourced from PubChem (CID 134908045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).