1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C33H33F3N6O2S — CID 123545188

About 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 123545188) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 123545188
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCC(NC(=O)N=c1scc(C)n1-c1cccc(C)c1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H33F3N6O2S/c1-6-27(38-31(43)39-32-42(22(5)18-45-32)28-9-7-8-21(4)29(28)20(2)3)23-10-12-24(13-11-23)30-37-19-41(40-30)25-14-16-26(17-15-25)44-33(34,35)36/h7-20,27H,6H2,1-5H3,(H,38,43)
• InChIKey: BEOKCWULAHZESM-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 123545188) is 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCC(NC(=O)N=c1scc(C)n1-c1cccc(C)c1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is BEOKCWULAHZESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-6-27(38-31(43)39-32-42(22(5)18-45-32)28-9-7-8-21(4)29(28)20(2)3)23-10-12-24(13-11-23)30-37-19-41(40-30)25-14-16-26(17-15-25)44-33(34,35)36/h7-20,27H,6H2,1-5H3,(H,38,43).

What are the key properties of 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 634.73 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 123545188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).