4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

C21H22BrF3N2S — CID 90484869

IUPAC4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CC(C)C)cc1
InChIInChI=1S/C21H21F3N2S.BrH/c1-14(2)12-26-19(16-9-7-15(3)8-10-16)13-27-20(26)25-18-6-4-5-17(11-18)21(22,23)24;/h4-11,13-14H,12H2,1-3H3;1H/b25-20-;
InChIKeyJFDXWPCLQFELRC-RKVLWQGQSA-N
MW471.39 g/mol
LogP7.01
Rot. Bonds4

About 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484869) has the molecular formula C21H22BrF3N2S and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484869
Molecular FormulaC21H22BrF3N2S
Molecular Weight471.39 g/mol
Exact Mass470.06
IUPAC Name4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CC(C)C)cc1
InChIInChI=1S/C21H21F3N2S.BrH/c1-14(2)12-26-19(16-9-7-15(3)8-10-16)13-27-20(26)25-18-6-4-5-17(11-18)21(22,23)24;/h4-11,13-14H,12H2,1-3H3;1H/b25-20-;
InChIKeyJFDXWPCLQFELRC-RKVLWQGQSA-N
XLogP7.01
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484869) is 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.Cc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CC(C)C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is JFDXWPCLQFELRC-RKVLWQGQSA-N. The full InChI is InChI=1S/C21H21F3N2S.BrH/c1-14(2)12-26-19(16-9-7-15(3)8-10-16)13-27-20(26)25-18-6-4-5-17(11-18)21(22,23)24;/h4-11,13-14H,12H2,1-3H3;1H/b25-20-;.
What are the key properties of 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 471.39 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).