3-benzyl-5-methyl-1,3-thiazol-3-ium bromide

C11H12BrNS — CID 14941907

IUPAC3-benzyl-5-methyl-1,3-thiazol-3-ium bromide
SMILESCc1c[n+](Cc2ccccc2)cs1.[Br-]
InChIInChI=1S/C11H12NS.BrH/c1-10-7-12(9-13-10)8-11-5-3-2-4-6-11;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyXMNKSIJJCMDHPD-UHFFFAOYSA-M
MW270.19 g/mol
LogP-0.60
Rot. Bonds2

About 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide

3-benzyl-5-methyl-1,3-thiazol-3-ium bromide (PubChem CID 14941907) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-benzyl-5-methyl-1,3-thiazol-3-ium bromide
PubChem CID14941907
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name3-benzyl-5-methyl-1,3-thiazol-3-ium bromide
SMILESCc1c[n+](Cc2ccccc2)cs1.[Br-]
InChIInChI=1S/C11H12NS.BrH/c1-10-7-12(9-13-10)8-11-5-3-2-4-6-11;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyXMNKSIJJCMDHPD-UHFFFAOYSA-M
XLogP-0.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 5-0.60
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

1-benzylpyridin-1-ium;ethane
CID 90840399
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
CID 19924563
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
2-benzylisoquinolin-2-ium bromide
CID 10968580
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide
CID 19925130
1-benzyl-3-bromo-5-methylpyridin-1-ium
CID 168995105
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139745961
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
N-(3-fluoro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
CID 19924875
2-benzyl-5-methylimidazo[1,5-a]pyridin-2-ium
CID 86042221

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide (CID 14941907) is 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide is Cc1c[n+](Cc2ccccc2)cs1.[Br-].
What is the InChIKey of 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide?
The InChIKey is XMNKSIJJCMDHPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12NS.BrH/c1-10-7-12(9-13-10)8-11-5-3-2-4-6-11;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide?
3-benzyl-5-methyl-1,3-thiazol-3-ium bromide has a molecular weight of 270.19 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 14941907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).