1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

C34H35F3N6O2S — CID 148797831

About 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (PubChem CID 148797831) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• PubChem CID: 148797831
• Molecular Formula: C34H35F3N6O2S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.25
• IUPAC Name: 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• SMILES: CCCc1ccc(C)cc1N1C(=NC(=O)N/C(C)=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C34H35F3N6O2S/c1-5-6-26-10-7-22(2)19-30(26)43-24(4)17-18-46-33(43)40-32(44)39-23(3)20-25-8-11-27(12-9-25)31-38-21-42(41-31)28-13-15-29(16-14-28)45-34(35,36)37/h7-16,19-21,24H,5-6,17-18H2,1-4H3,(H,39,44)/b23-20+,40-33?
• InChIKey: ONKWDOFNZVFQAG-CVWSNSTDSA-N
• XLogP: 8.55
• 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	648.76
LogP ≤ 5	8.55
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-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea?

The IUPAC name of 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (CID 148797831) is 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is CCCc1ccc(C)cc1N1C(=NC(=O)N/C(C)=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

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

The InChIKey is ONKWDOFNZVFQAG-CVWSNSTDSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-5-6-26-10-7-22(2)19-30(26)43-24(4)17-18-46-33(43)40-32(44)39-23(3)20-25-8-11-27(12-9-25)31-38-21-42(41-31)28-13-15-29(16-14-28)45-34(35,36)37/h7-16,19-21,24H,5-6,17-18H2,1-4H3,(H,39,44)/b23-20+,40-33?.

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

1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea has a molecular weight of 648.76 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is sourced from PubChem (CID 148797831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).