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

C32H32F4N6O2S — CID 154046381

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 154046381) has the molecular formula C32H32F4N6O2S and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 154046381
• Molecular Formula: C32H32F4N6O2S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.22
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H32F4N6O2S/c1-21(2)27-19-24(33)10-15-28(27)41-17-4-18-45-31(41)39-30(43)37-16-3-5-22-6-8-23(9-7-22)29-38-20-42(40-29)25-11-13-26(14-12-25)44-32(34,35)36/h6-15,19-21H,3-5,16-18H2,1-2H3,(H,37,43)
• InChIKey: ISDPKBXKZUTBCR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	7.74
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-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 154046381) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NCCCc1ccc(-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-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is ISDPKBXKZUTBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O2S/c1-21(2)27-19-24(33)10-15-28(27)41-17-4-18-45-31(41)39-30(43)37-16-3-5-22-6-8-23(9-7-22)29-38-20-42(40-29)25-11-13-26(14-12-25)44-32(34,35)36/h6-15,19-21H,3-5,16-18H2,1-2H3,(H,37,43).

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 640.71 g/mol, XLogP of 7.74, 9 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-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 154046381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).