3-benzyl-4-methyl-1,3-thiazol-3-ium

C11H12NS+ — CID 5258015

IUPAC3-benzyl-4-methyl-1,3-thiazol-3-ium
SMILESCc1csc[n+]1Cc1ccccc1
InChIInChI=1S/C11H12NS/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3/q+1
InChIKeyZPUMABDHCNLYSY-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.39
Rot. Bonds2

About 3-benzyl-4-methyl-1,3-thiazol-3-ium

3-benzyl-4-methyl-1,3-thiazol-3-ium (PubChem CID 5258015) has the molecular formula C11H12NS+ and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-benzyl-4-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-4-methyl-1,3-thiazol-3-ium
PubChem CID5258015
Molecular FormulaC11H12NS+
Molecular Weight190.29 g/mol
Exact Mass190.07
IUPAC Name3-benzyl-4-methyl-1,3-thiazol-3-ium
SMILESCc1csc[n+]1Cc1ccccc1
InChIInChI=1S/C11H12NS/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3/q+1
InChIKeyZPUMABDHCNLYSY-UHFFFAOYSA-N
XLogP2.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.39
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 3-benzyl-4-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-benzyl-4-methyl-1,3-thiazol-3-ium (CID 5258015) is 3-benzyl-4-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-benzyl-4-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-benzyl-4-methyl-1,3-thiazol-3-ium is Cc1csc[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methyl-1,3-thiazol-3-ium?
The InChIKey is ZPUMABDHCNLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NS/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3/q+1.
What are the key properties of 3-benzyl-4-methyl-1,3-thiazol-3-ium?
3-benzyl-4-methyl-1,3-thiazol-3-ium has a molecular weight of 190.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 5258015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).