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

C34H37F3N6O3S — CID 123388157

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (PubChem CID 123388157) has the molecular formula C34H37F3N6O3S and a molecular weight of 666.77 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• PubChem CID: 123388157
• Molecular Formula: C34H37F3N6O3S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.26
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• SMILES: COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NC(C)C(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C34H37F3N6O3S/c1-21(2)29-16-15-28(45-5)19-30(29)42-17-6-18-47-33(42)40-32(44)39-23(4)22(3)24-7-9-25(10-8-24)31-38-20-43(41-31)26-11-13-27(14-12-26)46-34(35,36)37/h7-16,19-23H,6,17-18H2,1-5H3,(H,39,44)
• InChIKey: MKDDWRORKBVUGC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	8.17
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 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (CID 123388157) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

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

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NC(C)C(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is MKDDWRORKBVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O3S/c1-21(2)29-16-15-28(45-5)19-30(29)42-17-6-18-47-33(42)40-32(44)39-23(4)22(3)24-7-9-25(10-8-24)31-38-20-43(41-31)26-11-13-27(14-12-26)46-34(35,36)37/h7-16,19-23H,6,17-18H2,1-5H3,(H,39,44).

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea has a molecular weight of 666.77 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is sourced from PubChem (CID 123388157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).