1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

C34H37F3N6O2S — CID 123649336

About 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (PubChem CID 123649336) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• PubChem CID: 123649336
• Molecular Formula: C34H37F3N6O2S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.27
• IUPAC Name: 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• SMILES: CCc1ccccc1N1C(=NC(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C34H37F3N6O2S/c1-4-25-9-5-6-10-30(25)43-24(3)19-21-46-33(43)40-32(44)38-20-7-8-23(2)26-11-13-27(14-12-26)31-39-22-42(41-31)28-15-17-29(18-16-28)45-34(35,36)37/h5-6,9-18,22-24H,4,7-8,19-21H2,1-3H3,(H,38,44)
• InChIKey: ZUZYFBIJBWRNPI-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (CID 123649336) is 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

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

The canonical SMILES for 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is CCc1ccccc1N1C(=NC(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

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

The InChIKey is ZUZYFBIJBWRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-4-25-9-5-6-10-30(25)43-24(3)19-21-46-33(43)40-32(44)38-20-7-8-23(2)26-11-13-27(14-12-26)31-39-22-42(41-31)28-15-17-29(18-16-28)45-34(35,36)37/h5-6,9-18,22-24H,4,7-8,19-21H2,1-3H3,(H,38,44).

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

1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea has a molecular weight of 650.77 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is sourced from PubChem (CID 123649336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).