3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide

C20H23BrN2S — CID 45125483

IUPAC3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(-c2ccccc2)csc1Nc1c(C)cc(C)cc1C.[Br-]
InChIInChI=1S/C20H22N2S.BrH/c1-5-22-18(17-9-7-6-8-10-17)13-23-20(22)21-19-15(3)11-14(2)12-16(19)4;/h6-13H,5H2,1-4H3;1H
InChIKeyBFALPOQSFOVGFV-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.40
Rot. Bonds4

About 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide

3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125483) has the molecular formula C20H23BrN2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125483
Molecular FormulaC20H23BrN2S
Molecular Weight403.39 g/mol
Exact Mass402.08
IUPAC Name3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(-c2ccccc2)csc1Nc1c(C)cc(C)cc1C.[Br-]
InChIInChI=1S/C20H22N2S.BrH/c1-5-22-18(17-9-7-6-8-10-17)13-23-20(22)21-19-15(3)11-14(2)12-16(19)4;/h6-13H,5H2,1-4H3;1H
InChIKeyBFALPOQSFOVGFV-UHFFFAOYSA-N
XLogP2.40
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'thiazole_amine_D(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide (CID 45125483) is 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide is CC[n+]1c(-c2ccccc2)csc1Nc1c(C)cc(C)cc1C.[Br-].
What is the InChIKey of 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is BFALPOQSFOVGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S.BrH/c1-5-22-18(17-9-7-6-8-10-17)13-23-20(22)21-19-15(3)11-14(2)12-16(19)4;/h6-13H,5H2,1-4H3;1H.
What are the key properties of 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 403.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).