(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea

C36H37F3N6O2S — CID 118301454

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea (PubChem CID 118301454) has the molecular formula C36H37F3N6O2S and a molecular weight of 674.79 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea
• PubChem CID: 118301454
• Molecular Formula: C36H37F3N6O2S
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.27
• IUPAC Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea
• SMILES: CCCc1ccc(C)cc1N1/C(=N/C(=O)NC2=C(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CCC2)SCCC1C
• InChI: InChI=1S/C36H37F3N6O2S/c1-4-6-26-10-9-23(2)21-32(26)45-24(3)19-20-48-35(45)42-34(46)41-31-8-5-7-30(31)25-11-13-27(14-12-25)33-40-22-44(43-33)28-15-17-29(18-16-28)47-36(37,38)39/h9-18,21-22,24H,4-8,19-20H2,1-3H3,(H,41,46)/b42-35-
• InChIKey: NUBYBVVTSRLENU-LLRJKHIDSA-N
• XLogP: 9.09
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	9.09
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 (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea?

The IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea (CID 118301454) is (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea.

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

The canonical SMILES for (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea is CCCc1ccc(C)cc1N1/C(=N/C(=O)NC2=C(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CCC2)SCCC1C.

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

The InChIKey is NUBYBVVTSRLENU-LLRJKHIDSA-N. The full InChI is InChI=1S/C36H37F3N6O2S/c1-4-6-26-10-9-23(2)21-32(26)45-24(3)19-20-48-35(45)42-34(46)41-31-8-5-7-30(31)25-11-13-27(14-12-25)33-40-22-44(43-33)28-15-17-29(18-16-28)47-36(37,38)39/h9-18,21-22,24H,4-8,19-20H2,1-3H3,(H,41,46)/b42-35-.

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea has a molecular weight of 674.79 g/mol, XLogP of 9.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea is sourced from PubChem (CID 118301454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).