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

C33H35F3N6O3S — CID 123248038

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

1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (PubChem CID 123248038) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• PubChem CID: 123248038
• Molecular Formula: C33H35F3N6O3S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.24
• IUPAC Name: 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• SMILES: COc1ccc(N2CCCSC2=NC(=O)NC(C)(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C33H35F3N6O3S/c1-21(2)27-19-26(44-5)15-16-28(27)41-17-6-18-46-31(41)38-30(43)39-32(3,4)23-9-7-22(8-10-23)29-37-20-42(40-29)24-11-13-25(14-12-24)45-33(34,35)36/h7-16,19-21H,6,17-18H2,1-5H3,(H,39,43)
• InChIKey: ZCQRPAYJELAZAZ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	7.91
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-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (CID 123248038) is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

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

The canonical SMILES for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is COc1ccc(N2CCCSC2=NC(=O)NC(C)(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

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

The InChIKey is ZCQRPAYJELAZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c1-21(2)27-19-26(44-5)15-16-28(27)41-17-6-18-46-31(41)38-30(43)39-32(3,4)23-9-7-22(8-10-23)29-37-20-42(40-29)24-11-13-25(14-12-24)45-33(34,35)36/h7-16,19-21H,6,17-18H2,1-5H3,(H,39,43).

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

1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea has a molecular weight of 652.74 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 123248038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).