3-methyl-1,3-thiazol-3-ium iodide

C4H6INS — CID 13001651

IUPAC3-methyl-1,3-thiazol-3-ium iodide
SMILESC[n+]1ccsc1.[I-]
InChIInChI=1S/C4H6NS.HI/c1-5-2-3-6-4-5;/h2-4H,1H3;1H/q+1;/p-1
InChIKeyGCVUUHZUAODWRK-UHFFFAOYSA-M
MW227.07 g/mol
LogP-2.42
Rot. Bonds

About 3-methyl-1,3-thiazol-3-ium iodide

3-methyl-1,3-thiazol-3-ium iodide (PubChem CID 13001651) has the molecular formula C4H6INS and a molecular weight of 227.07 g/mol. Its IUPAC name is 3-methyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-1,3-thiazol-3-ium iodide
PubChem CID13001651
Molecular FormulaC4H6INS
Molecular Weight227.07 g/mol
Exact Mass226.93
IUPAC Name3-methyl-1,3-thiazol-3-ium iodide
SMILESC[n+]1ccsc1.[I-]
InChIInChI=1S/C4H6NS.HI/c1-5-2-3-6-4-5;/h2-4H,1H3;1H/q+1;/p-1
InChIKeyGCVUUHZUAODWRK-UHFFFAOYSA-M
XLogP-2.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 5-2.42
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'}

Analyze 3-methyl-1,3-thiazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-methyl-1,3-thiazol-3-ium iodide (CID 13001651) is 3-methyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-methyl-1,3-thiazol-3-ium iodide is C[n+]1ccsc1.[I-].
What is the InChIKey of 3-methyl-1,3-thiazol-3-ium iodide?
The InChIKey is GCVUUHZUAODWRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6NS.HI/c1-5-2-3-6-4-5;/h2-4H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1,3-thiazol-3-ium iodide?
3-methyl-1,3-thiazol-3-ium iodide has a molecular weight of 227.07 g/mol, XLogP of -2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 13001651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).