3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide

C18H19BrN2S — CID 45125449

IUPAC3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1.[Br-]
InChIInChI=1S/C18H18N2S.BrH/c1-3-20-17(15-11-9-14(2)10-12-15)13-21-18(20)19-16-7-5-4-6-8-16;/h4-13H,3H2,1-2H3;1H
InChIKeyRCEUDXRXGRYJBU-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.78
Rot. Bonds4

About 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide

3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125449) has the molecular formula C18H19BrN2S and a molecular weight of 375.34 g/mol. Its IUPAC name is 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125449
Molecular FormulaC18H19BrN2S
Molecular Weight375.34 g/mol
Exact Mass374.05
IUPAC Name3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1.[Br-]
InChIInChI=1S/C18H18N2S.BrH/c1-3-20-17(15-11-9-14(2)10-12-15)13-21-18(20)19-16-7-5-4-6-8-16;/h4-13H,3H2,1-2H3;1H
InChIKeyRCEUDXRXGRYJBU-UHFFFAOYSA-N
XLogP1.78
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
CID 3415898
4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125447
1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
CID 126574994
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
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125415
N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 2833344
2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone
CID 21176265
2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
CID 4560457
4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125440
2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
CID 146171512

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide (CID 45125449) is 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide is CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1.[Br-].
What is the InChIKey of 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is RCEUDXRXGRYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S.BrH/c1-3-20-17(15-11-9-14(2)10-12-15)13-21-18(20)19-16-7-5-4-6-8-16;/h4-13H,3H2,1-2H3;1H.
What are the key properties of 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 375.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).