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

C36H39F3N6O2S — CID 90438528

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 90438528) has the molecular formula C36H39F3N6O2S and a molecular weight of 676.81 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• PubChem CID: 90438528
• Molecular Formula: C36H39F3N6O2S
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.28
• IUPAC Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2/C(=N/C(=O)NC3CCCC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
• InChI: InChI=1S/C36H39F3N6O2S/c1-22(2)29-17-8-23(3)20-32(29)45-24(4)18-19-48-35(45)42-34(46)41-31-7-5-6-30(31)25-9-11-26(12-10-25)33-40-21-44(43-33)27-13-15-28(16-14-27)47-36(37,38)39/h8-17,20-22,24,30-31H,5-7,18-19H2,1-4H3,(H,41,46)/b42-35-
• InChIKey: BABCANJQKYDOKX-LLRJKHIDSA-N
• XLogP: 9.00
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	9.00
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-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea?

The IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (CID 90438528) is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

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

The canonical SMILES for (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is Cc1ccc(C(C)C)c(N2/C(=N/C(=O)NC3CCCC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1.

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

The InChIKey is BABCANJQKYDOKX-LLRJKHIDSA-N. The full InChI is InChI=1S/C36H39F3N6O2S/c1-22(2)29-17-8-23(3)20-32(29)45-24(4)18-19-48-35(45)42-34(46)41-31-7-5-6-30(31)25-9-11-26(12-10-25)33-40-21-44(43-33)27-13-15-28(16-14-27)47-36(37,38)39/h8-17,20-22,24,30-31H,5-7,18-19H2,1-4H3,(H,41,46)/b42-35-.

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 676.81 g/mol, XLogP of 9.00, 7 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-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is sourced from PubChem (CID 90438528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).