4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide

C24H23BrN2OS — CID 45125440

IUPAC4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
SMILESCOc1ccc(-c2csc(Nc3cccc(C)c3)[n+]2-c2cccc(C)c2)cc1.[Br-]
InChIInChI=1S/C24H22N2OS.BrH/c1-17-6-4-8-20(14-17)25-24-26(21-9-5-7-18(2)15-21)23(16-28-24)19-10-12-22(27-3)13-11-19;/h4-16H,1-3H3;1H
InChIKeyIKQATQHZRNOLHP-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.06
Rot. Bonds5

About 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide

4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125440) has the molecular formula C24H23BrN2OS and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125440
Molecular FormulaC24H23BrN2OS
Molecular Weight467.43 g/mol
Exact Mass466.07
IUPAC Name4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
SMILESCOc1ccc(-c2csc(Nc3cccc(C)c3)[n+]2-c2cccc(C)c2)cc1.[Br-]
InChIInChI=1S/C24H22N2OS.BrH/c1-17-6-4-8-20(14-17)25-24-26(21-9-5-7-18(2)15-21)23(16-28-24)19-10-12-22(27-3)13-11-19;/h4-16H,1-3H3;1H
InChIKeyIKQATQHZRNOLHP-UHFFFAOYSA-N
XLogP3.06
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
CID 3415899
6-N-(4-methoxyphenyl)-2-methyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112877038
4,6-bis[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 123556531
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenol
CID 768029
7-methoxy-2-methyl-N-(3-methylphenyl)quinolin-4-amine
CID 110435602
4-(4-iodophenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 560642
N-[2-(4-methoxyphenyl)sulfanylethyl]-3-methylaniline
CID 55092023
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
4-(3,4-dimethylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 873210
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide (CID 45125440) is 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide is COc1ccc(-c2csc(Nc3cccc(C)c3)[n+]2-c2cccc(C)c2)cc1.[Br-].
What is the InChIKey of 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is IKQATQHZRNOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS.BrH/c1-17-6-4-8-20(14-17)25-24-26(21-9-5-7-18(2)15-21)23(16-28-24)19-10-12-22(27-3)13-11-19;/h4-16H,1-3H3;1H.
What are the key properties of 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide?
4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 467.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).