3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide

C11H14INS — CID 13425519

IUPAC3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCc1ccc(C2=[N+](C)CCS2)cc1.[I-]
InChIInChI=1S/C11H14NS.HI/c1-9-3-5-10(6-4-9)11-12(2)7-8-13-11;/h3-6H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyMSLIIMQZEBURFZ-UHFFFAOYSA-M
MW319.21 g/mol
LogP-0.87
Rot. Bonds1

About 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide

3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 13425519) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID13425519
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCc1ccc(C2=[N+](C)CCS2)cc1.[I-]
InChIInChI=1S/C11H14NS.HI/c1-9-3-5-10(6-4-9)11-12(2)7-8-13-11;/h3-6H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyMSLIIMQZEBURFZ-UHFFFAOYSA-M
XLogP-0.87
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 13425519) is 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide is Cc1ccc(C2=[N+](C)CCS2)cc1.[I-].
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is MSLIIMQZEBURFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NS.HI/c1-9-3-5-10(6-4-9)11-12(2)7-8-13-11;/h3-6H,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 319.21 g/mol, XLogP of -0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 13425519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).