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

C34H36F4N6O2S — CID 154046398

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 154046398) has the molecular formula C34H36F4N6O2S and a molecular weight of 668.76 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 154046398
• Molecular Formula: C34H36F4N6O2S
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.26
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CC(CNC(=O)N=C1SCCC(C)N1c1ccc(F)cc1C(C)C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C34H36F4N6O2S/c1-21(2)29-18-26(35)9-14-30(29)44-23(4)15-16-47-33(44)41-32(45)39-19-22(3)17-24-5-7-25(8-6-24)31-40-20-43(42-31)27-10-12-28(13-11-27)46-34(36,37)38/h5-14,18,20-23H,15-17,19H2,1-4H3,(H,39,45)
• InChIKey: SMEDZVJDXKFSKN-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	8.37
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 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 154046398) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CC(CNC(=O)N=C1SCCC(C)N1c1ccc(F)cc1C(C)C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is SMEDZVJDXKFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O2S/c1-21(2)29-18-26(35)9-14-30(29)44-23(4)15-16-47-33(44)41-32(45)39-19-22(3)17-24-5-7-25(8-6-24)31-40-20-43(42-31)27-10-12-28(13-11-27)46-34(36,37)38/h5-14,18,20-23H,15-17,19H2,1-4H3,(H,39,45).

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 668.76 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 154046398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).