1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C30H29F3N6O2S — CID 71229305

About 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 71229305) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 71229305
• Molecular Formula: C30H29F3N6O2S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.20
• IUPAC Name: 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1cc(C)c(N2CC(C)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C30H29F3N6O2S/c1-18-13-20(3)26(21(4)14-18)38-15-19(2)16-42-29(38)36-28(40)35-23-7-5-22(6-8-23)27-34-17-39(37-27)24-9-11-25(12-10-24)41-30(31,32)33/h5-14,17,19H,15-16H2,1-4H3,(H,35,40)
• InChIKey: JYKDUOKFEXCLQW-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	7.54
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-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 71229305) is 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cc(C)c(N2CC(C)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is JYKDUOKFEXCLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-18-13-20(3)26(21(4)14-18)38-15-19(2)16-42-29(38)36-28(40)35-23-7-5-22(6-8-23)27-34-17-39(37-27)24-9-11-25(12-10-24)41-30(31,32)33/h5-14,17,19H,15-16H2,1-4H3,(H,35,40).

What are the key properties of 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 594.66 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 71229305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).