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

C33H35F3N6O3S — CID 90438808

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

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 90438808) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 90438808
• Molecular Formula: C33H35F3N6O3S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.24
• IUPAC Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: COc1ccc(C(C)C)c(N2/C(=N/C(=O)NC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
• InChI: InChI=1S/C33H35F3N6O3S/c1-20(2)28-15-14-27(44-5)18-29(28)42-21(3)16-17-46-32(42)39-31(43)38-22(4)23-6-8-24(9-7-23)30-37-19-41(40-30)25-10-12-26(13-11-25)45-33(34,35)36/h6-15,18-22H,16-17H2,1-5H3,(H,38,43)/b39-32-
• InChIKey: YUPKSCMXGIEJLR-IJGATTDUSA-N
• XLogP: 8.12
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 90438808) is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is COc1ccc(C(C)C)c(N2/C(=N/C(=O)NC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1.

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

The InChIKey is YUPKSCMXGIEJLR-IJGATTDUSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c1-20(2)28-15-14-27(44-5)18-29(28)42-21(3)16-17-46-32(42)39-31(43)38-22(4)23-6-8-24(9-7-23)30-37-19-41(40-30)25-10-12-26(13-11-25)45-33(34,35)36/h6-15,18-22H,16-17H2,1-5H3,(H,38,43)/b39-32-.

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

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 652.74 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 90438808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).