(1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H25F3N6O2S — CID 89391600

About (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

(1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 89391600) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 89391600
• Molecular Formula: C28H25F3N6O2S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.17
• IUPAC Name: (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1cccc(C)c1N1CCCS/C1=N/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H25F3N6O2S/c1-18-5-3-6-19(2)24(18)36-15-4-16-40-27(36)34-26(38)33-21-9-7-20(8-10-21)25-32-17-37(35-25)22-11-13-23(14-12-22)39-28(29,30)31/h3,5-14,17H,4,15-16H2,1-2H3,(H,33,38)/b34-27+
• InChIKey: MVYIPPQPELCECC-DNGXXSEMSA-N
• XLogP: 6.98
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 89391600) is (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(C)c1N1CCCS/C1=N/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is MVYIPPQPELCECC-DNGXXSEMSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-18-5-3-6-19(2)24(18)36-15-4-16-40-27(36)34-26(38)33-21-9-7-20(8-10-21)25-32-17-37(35-25)22-11-13-23(14-12-22)39-28(29,30)31/h3,5-14,17H,4,15-16H2,1-2H3,(H,33,38)/b34-27+.

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

(1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 566.61 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 89391600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).