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

C33H34F4N6O2S — CID 90439154

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

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90439154) has the molecular formula C33H34F4N6O2S and a molecular weight of 654.73 g/mol. Its IUPAC name is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 90439154
• Molecular Formula: C33H34F4N6O2S
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.24
• IUPAC Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CCC(CNC(=O)/N=C1\SCCCN1c1ccc(F)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H34F4N6O2S/c1-4-22(19-38-31(44)40-32-42(16-5-17-46-32)29-15-10-25(34)18-28(29)21(2)3)23-6-8-24(9-7-23)30-39-20-43(41-30)26-11-13-27(14-12-26)45-33(35,36)37/h6-15,18,20-22H,4-5,16-17,19H2,1-3H3,(H,38,44)/b40-32-
• InChIKey: WLGNRRAQIAFDDS-KCFYYHDHSA-N
• XLogP: 8.30
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	8.30
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-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90439154) is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CCC(CNC(=O)/N=C1\SCCCN1c1ccc(F)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is WLGNRRAQIAFDDS-KCFYYHDHSA-N. The full InChI is InChI=1S/C33H34F4N6O2S/c1-4-22(19-38-31(44)40-32-42(16-5-17-46-32)29-15-10-25(34)18-28(29)21(2)3)23-6-8-24(9-7-23)30-39-20-43(41-30)26-11-13-27(14-12-26)45-33(35,36)37/h6-15,18,20-22H,4-5,16-17,19H2,1-3H3,(H,38,44)/b40-32-.

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

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[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 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90439154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).