1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H31F3N6O2S — CID 154046375

About 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 154046375) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 154046375
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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-c1c(C)cc(C)cc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S/c1-6-27(37-30(42)38-31-41(22(5)17-44-31)28-20(3)15-19(2)16-21(28)4)23-7-9-24(10-8-23)29-36-18-40(39-29)25-11-13-26(14-12-25)43-32(33,34)35/h7-18,27H,6H2,1-5H3,(H,37,42)
• InChIKey: SYUSNOMMODMQFM-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.68
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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 154046375) is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-c1c(C)cc(C)cc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is SYUSNOMMODMQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-6-27(37-30(42)38-31-41(22(5)17-44-31)28-20(3)15-19(2)16-21(28)4)23-7-9-24(10-8-23)29-36-18-40(39-29)25-11-13-26(14-12-25)43-32(33,34)35/h7-18,27H,6H2,1-5H3,(H,37,42).

What are the key properties of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 620.70 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-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 154046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).