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

C36H41F3N6O2S — CID 159516206

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

1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (PubChem CID 159516206) has the molecular formula C36H41F3N6O2S and a molecular weight of 678.83 g/mol. Its IUPAC name is 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• PubChem CID: 159516206
• Molecular Formula: C36H41F3N6O2S
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.30
• IUPAC Name: 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=NC(=O)NCCCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
• InChI: InChI=1S/C36H41F3N6O2S/c1-23(2)31-17-8-24(3)21-32(31)45-26(5)18-20-48-35(45)42-34(46)40-19-6-7-25(4)27-9-11-28(12-10-27)33-41-22-44(43-33)29-13-15-30(16-14-29)47-36(37,38)39/h8-17,21-23,25-26H,6-7,18-20H2,1-5H3,(H,40,46)
• InChIKey: MBFNXABGWXRGNM-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	9.25
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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (CID 159516206) is 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is Cc1ccc(C(C)C)c(N2C(=NC(=O)NCCCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1.

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

The InChIKey is MBFNXABGWXRGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O2S/c1-23(2)31-17-8-24(3)21-32(31)45-26(5)18-20-48-35(45)42-34(46)40-19-6-7-25(4)27-9-11-28(12-10-27)33-41-22-44(43-33)29-13-15-30(16-14-29)47-36(37,38)39/h8-17,21-23,25-26H,6-7,18-20H2,1-5H3,(H,40,46).

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

1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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 678.83 g/mol, XLogP of 9.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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 159516206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).