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

C33H34F4N6O2S — CID 123654243

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

1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 123654243) has the molecular formula C33H34F4N6O2S and a molecular weight of 654.73 g/mol. Its IUPAC name is 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 123654243
• Molecular Formula: C33H34F4N6O2S
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.24
• IUPAC Name: 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CC(C)c1ccccc1N1C(=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C33H34F4N6O2S/c1-20(2)27-7-5-6-8-28(27)43-21(3)17-18-46-32(43)40-31(44)39-22(4)29(34)23-9-11-24(12-10-23)30-38-19-42(41-30)25-13-15-26(16-14-25)45-33(35,36)37/h5-16,19-22,29H,17-18H2,1-4H3,(H,39,44)
• InChIKey: GXWMKDLJVWDASN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	8.45
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 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 123654243) is 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is CC(C)c1ccccc1N1C(=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

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

The InChIKey is GXWMKDLJVWDASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N6O2S/c1-20(2)27-7-5-6-8-28(27)43-21(3)17-18-46-32(43)40-31(44)39-22(4)29(34)23-9-11-24(12-10-23)30-38-19-42(41-30)25-13-15-26(16-14-25)45-33(35,36)37/h5-16,19-22,29H,17-18H2,1-4H3,(H,39,44).

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

1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 654.73 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 123654243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).