1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C33H34F4N6O2S — CID 123326632

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123326632) has the molecular formula C33H34F4N6O2S and a molecular weight of 654.73 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 123326632
• Molecular Formula: C33H34F4N6O2S
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.24
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H34F4N6O2S/c1-22(2)28-20-25(34)11-16-29(28)42-18-5-19-46-32(42)40-31(44)38-17-4-3-6-23-7-9-24(10-8-23)30-39-21-43(41-30)26-12-14-27(15-13-26)45-33(35,36)37/h7-16,20-22H,3-6,17-19H2,1-2H3,(H,38,44)
• InChIKey: SUCZLYPXKFHSLZ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	8.13
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-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123326632) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is SUCZLYPXKFHSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N6O2S/c1-22(2)28-20-25(34)11-16-29(28)42-18-5-19-46-32(42)40-31(44)38-17-4-3-6-23-7-9-24(10-8-23)30-39-21-43(41-30)26-12-14-27(15-13-26)45-33(35,36)37/h7-16,20-22H,3-6,17-19H2,1-2H3,(H,38,44).

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 654.73 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123326632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).