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

C33H33F3N6O2S — CID 154046427

About 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 154046427) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 154046427
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: Cc1cc(C)c(N2C(=NC(=O)NC3CC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c(C)c1
• InChI: InChI=1S/C33H33F3N6O2S/c1-19-15-20(2)29(21(3)16-19)42-22(4)13-14-45-32(42)39-31(43)38-28-17-27(28)23-5-7-24(8-6-23)30-37-18-41(40-30)25-9-11-26(12-10-25)44-33(34,35)36/h5-12,15-16,18,22,27-28H,13-14,17H2,1-4H3,(H,38,43)
• InChIKey: AHALGXRHURGSKW-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.71
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-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The IUPAC name of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 154046427) is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is Cc1cc(C)c(N2C(=NC(=O)NC3CC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c(C)c1.

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

The InChIKey is AHALGXRHURGSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-19-15-20(2)29(21(3)16-19)42-22(4)13-14-45-32(42)39-31(43)38-28-17-27(28)23-5-7-24(8-6-23)30-37-18-41(40-30)25-9-11-26(12-10-25)44-33(34,35)36/h5-12,15-16,18,22,27-28H,13-14,17H2,1-4H3,(H,38,43).

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

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 154046427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).