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

C34H37F3N6O2S — CID 154046502

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (PubChem CID 154046502) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• PubChem CID: 154046502
• Molecular Formula: C34H37F3N6O2S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.27
• IUPAC Name: 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• SMILES: Cc1cccc(N2CCCSC2=NC(=O)NC(C)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C34H37F3N6O2S/c1-22(2)30-23(3)7-5-8-29(30)42-19-6-20-46-33(42)40-32(44)39-24(4)9-10-25-11-13-26(14-12-25)31-38-21-43(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h5,7-8,11-18,21-22,24H,6,9-10,19-20H2,1-4H3,(H,39,44)
• InChIKey: CPSPBHWDZFSOFO-UHFFFAOYSA-N
• XLogP: 8.29
• 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	650.77
LogP ≤ 5	8.29
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-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea?

The IUPAC name of 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (CID 154046502) is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

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

The canonical SMILES for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is Cc1cccc(N2CCCSC2=NC(=O)NC(C)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is CPSPBHWDZFSOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22(2)30-23(3)7-5-8-29(30)42-19-6-20-46-33(42)40-32(44)39-24(4)9-10-25-11-13-26(14-12-25)31-38-21-43(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h5,7-8,11-18,21-22,24H,6,9-10,19-20H2,1-4H3,(H,39,44).

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea has a molecular weight of 650.77 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is sourced from PubChem (CID 154046502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).