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

C31H29F3N6O2S — CID 123736483

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

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 123736483) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-4-methyl-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-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 123736483
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-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)cccc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F3N6O2S/c1-5-26(36-29(41)37-30-40(21(4)17-43-30)27-19(2)7-6-8-20(27)3)22-9-11-23(12-10-22)28-35-18-39(38-28)24-13-15-25(16-14-24)42-31(32,33)34/h6-18,26H,5H2,1-4H3,(H,36,41)
• InChIKey: KCYODYXDMCQQAS-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	7.37
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-[3-(2,6-dimethylphenyl)-4-methyl-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-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 123736483) is 1-[3-(2,6-dimethylphenyl)-4-methyl-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-[3-(2,6-dimethylphenyl)-4-methyl-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-[3-(2,6-dimethylphenyl)-4-methyl-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)cccc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is KCYODYXDMCQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-5-26(36-29(41)37-30-40(21(4)17-43-30)27-19(2)7-6-8-20(27)3)22-9-11-23(12-10-22)28-35-18-39(38-28)24-13-15-25(16-14-24)42-31(32,33)34/h6-18,26H,5H2,1-4H3,(H,36,41).

What are the key properties of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-[3-(2,6-dimethylphenyl)-4-methyl-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 606.67 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-4-methyl-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 123736483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).