3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium

C12H14NS+ — CID 4160623

IUPAC3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1sc[n+](Cc2ccccc2)c1C
InChIInChI=1S/C12H14NS/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
InChIKeyQOAYUINPBNTPSI-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.70
Rot. Bonds2

About 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium

3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 4160623) has the molecular formula C12H14NS+ and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID4160623
Molecular FormulaC12H14NS+
Molecular Weight204.32 g/mol
Exact Mass204.08
IUPAC Name3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1sc[n+](Cc2ccccc2)c1C
InChIInChI=1S/C12H14NS/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
InChIKeyQOAYUINPBNTPSI-UHFFFAOYSA-N
XLogP2.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.70
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-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium (CID 4160623) is 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium is Cc1sc[n+](Cc2ccccc2)c1C.
What is the InChIKey of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is QOAYUINPBNTPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NS/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1.
What are the key properties of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium?
3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 204.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 4160623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).