1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C35H39F3N6O3S — CID 123867223

About 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123867223) has the molecular formula C35H39F3N6O3S and a molecular weight of 680.80 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 123867223
• Molecular Formula: C35H39F3N6O3S
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.28
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NCCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C35H39F3N6O3S/c1-23(2)30-15-14-29(46-4)21-31(30)43-18-5-19-48-34(43)41-33(45)39-17-16-24(3)20-25-6-8-26(9-7-25)32-40-22-44(42-32)27-10-12-28(13-11-27)47-35(36,37)38/h6-15,21-24H,5,16-20H2,1-4H3,(H,39,45)
• InChIKey: ANWKOKMKSAUTMM-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123867223) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)NCCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is ANWKOKMKSAUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O3S/c1-23(2)30-15-14-29(46-4)21-31(30)43-18-5-19-48-34(43)41-33(45)39-17-16-24(3)20-25-6-8-26(9-7-25)32-40-22-44(42-32)27-10-12-28(13-11-27)47-35(36,37)38/h6-15,21-24H,5,16-20H2,1-4H3,(H,39,45).

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 680.80 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123867223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).