1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea

C33H35F3N6O2S — CID 123966698

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (PubChem CID 123966698) has the molecular formula C33H35F3N6O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• PubChem CID: 123966698
• Molecular Formula: C33H35F3N6O2S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.25
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• SMILES: Cc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H35F3N6O2S/c1-21(2)28-15-6-22(3)18-29(28)41-16-5-17-45-32(41)39-31(43)38-23(4)19-24-7-9-25(10-8-24)30-37-20-42(40-30)26-11-13-27(14-12-26)44-33(34,35)36/h6-15,18,20-21,23H,5,16-17,19H2,1-4H3,(H,38,43)
• InChIKey: RLOLDZDWCQBUEW-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.90
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-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (CID 123966698) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is Cc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The InChIKey is RLOLDZDWCQBUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2S/c1-21(2)28-15-6-22(3)18-29(28)41-16-5-17-45-32(41)39-31(43)38-23(4)19-24-7-9-25(10-8-24)30-37-20-42(40-30)26-11-13-27(14-12-26)44-33(34,35)36/h6-15,18,20-21,23H,5,16-17,19H2,1-4H3,(H,38,43).

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea has a molecular weight of 636.74 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 123966698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).