4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

C18H18ClN2S+ — CID 2781484

IUPAC4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESCc1cccc(C)c1Nc1scc(-c2ccc(Cl)cc2)[n+]1C
InChIInChI=1S/C18H17ClN2S/c1-12-5-4-6-13(2)17(12)20-18-21(3)16(11-22-18)14-7-9-15(19)10-8-14/h4-11H,1-3H3/p+1
InChIKeySDZNYMJZJIRHJO-UHFFFAOYSA-O
MW329.88 g/mol
LogP5.25
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (PubChem CID 2781484) has the molecular formula C18H18ClN2S+ and a molecular weight of 329.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
PubChem CID2781484
Molecular FormulaC18H18ClN2S+
Molecular Weight329.88 g/mol
Exact Mass329.09
IUPAC Name4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESCc1cccc(C)c1Nc1scc(-c2ccc(Cl)cc2)[n+]1C
InChIInChI=1S/C18H17ClN2S/c1-12-5-4-6-13(2)17(12)20-18-21(3)16(11-22-18)14-7-9-15(19)10-8-14/h4-11H,1-3H3/p+1
InChIKeySDZNYMJZJIRHJO-UHFFFAOYSA-O
XLogP5.25
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'thiazole_amine_D(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781348
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2780858
N-(4-chlorophenyl)-2,6-dimethylaniline
CID 10977319
5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 21330908
5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 86058835
N-(4-chloro-2-methylphenyl)-2,6-dimethylaniline
CID 57056849
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
CID 2781300
N-(3-chloro-4-fluorophenyl)-2,6-dimethylaniline
CID 82536210
2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 42738482
3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
CID 21205363
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (CID 2781484) is 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is Cc1cccc(C)c1Nc1scc(-c2ccc(Cl)cc2)[n+]1C.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is SDZNYMJZJIRHJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN2S/c1-12-5-4-6-13(2)17(12)20-18-21(3)16(11-22-18)14-7-9-15(19)10-8-14/h4-11H,1-3H3/p+1.
What are the key properties of 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 329.88 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 2781484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).