3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium

C20H22NS+ — CID 90342995

IUPAC3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1cc(C)cc(-c2cccc(C)c2-[n+]2csc(C)c2C)c1
InChIInChI=1S/C20H22NS/c1-13-9-14(2)11-18(10-13)19-8-6-7-15(3)20(19)21-12-22-17(5)16(21)4/h6-12H,1-5H3/q+1
InChIKeyBUDWKWLHWDEFPE-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.23
Rot. Bonds2

About 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium

3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 90342995) has the molecular formula C20H22NS+ and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID90342995
Molecular FormulaC20H22NS+
Molecular Weight308.47 g/mol
Exact Mass308.15
IUPAC Name3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1cc(C)cc(-c2cccc(C)c2-[n+]2csc(C)c2C)c1
InChIInChI=1S/C20H22NS/c1-13-9-14(2)11-18(10-13)19-8-6-7-15(3)20(19)21-12-22-17(5)16(21)4/h6-12H,1-5H3/q+1
InChIKeyBUDWKWLHWDEFPE-UHFFFAOYSA-N
XLogP5.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.23
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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Related Compounds

3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
CID 90342758
3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium
CID 90343080
3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 71294850
3-(3,5-dimethyl-2,6-diphenylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 90343205
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-2H-1,3-thiazole
CID 71294892
3-(3,5-dimethylphenyl)-2-methylaniline
CID 107626341
1,3-dimethyl-5-(3-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene
CID 143743281
1-(3,5-dimethylphenyl)-6-methylnaphthalene
CID 140744317
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
CID 101218148
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium (CID 90342995) is 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium is Cc1cc(C)cc(-c2cccc(C)c2-[n+]2csc(C)c2C)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is BUDWKWLHWDEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NS/c1-13-9-14(2)11-18(10-13)19-8-6-7-15(3)20(19)21-12-22-17(5)16(21)4/h6-12H,1-5H3/q+1.
What are the key properties of 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 308.47 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 90342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).