N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide

C13H17IN2S — CID 2826700

IUPACN-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCc1cccc(C)c1Nc1scc(C)[n+]1C.[I-]
InChIInChI=1S/C13H16N2S.HI/c1-9-6-5-7-10(2)12(9)14-13-15(4)11(3)8-16-13;/h5-8H,1-4H3;1H
InChIKeyJIZNJNNGNVEVIK-UHFFFAOYSA-N
MW360.26 g/mol
LogP0.25
Rot. Bonds2

About N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide

N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 2826700) has the molecular formula C13H17IN2S and a molecular weight of 360.26 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide
PubChem CID2826700
Molecular FormulaC13H17IN2S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC NameN-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCc1cccc(C)c1Nc1scc(C)[n+]1C.[I-]
InChIInChI=1S/C13H16N2S.HI/c1-9-6-5-7-10(2)12(9)14-13-15(4)11(3)8-16-13;/h5-8H,1-4H3;1H
InChIKeyJIZNJNNGNVEVIK-UHFFFAOYSA-N
XLogP0.25
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_D(3)', 'substructure': 'N/A'}, {'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 N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide (CID 2826700) is N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide is Cc1cccc(C)c1Nc1scc(C)[n+]1C.[I-].
What is the InChIKey of N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is JIZNJNNGNVEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.HI/c1-9-6-5-7-10(2)12(9)14-13-15(4)11(3)8-16-13;/h5-8H,1-4H3;1H.
What are the key properties of N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 360.26 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3,4-dimethyl-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 2826700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).