4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide

C12H14BrNS — CID 134098173

IUPAC4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
SMILESCc1csc[n+]1CCc1ccccc1.[Br-]
InChIInChI=1S/C12H14NS.BrH/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyNYZLJQUGTQCCFK-UHFFFAOYSA-M
MW284.22 g/mol
LogP-0.41
Rot. Bonds3

About 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide

4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide (PubChem CID 134098173) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
PubChem CID134098173
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
SMILESCc1csc[n+]1CCc1ccccc1.[Br-]
InChIInChI=1S/C12H14NS.BrH/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyNYZLJQUGTQCCFK-UHFFFAOYSA-M
XLogP-0.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.41
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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Related Compounds

4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
CID 134098174
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hafnium;2-phenylethylbenzene
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CID 90861705
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CID 141301927

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide?
The IUPAC name of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide (CID 134098173) is 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide is Cc1csc[n+]1CCc1ccccc1.[Br-].
What is the InChIKey of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide?
The InChIKey is NYZLJQUGTQCCFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14NS.BrH/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide?
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide has a molecular weight of 284.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 134098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).