1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C33H32F3N5O2S — CID 160542299

About 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 160542299) has the molecular formula C33H32F3N5O2S and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 160542299
• Molecular Formula: C33H32F3N5O2S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.22
• IUPAC Name: 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CC1=CSC(=NC(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1c1cc(C)ccc1C(C)C
• InChI: InChI=1S/C33H32F3N5O2S/c1-20(2)27-14-5-21(3)17-28(27)29-22(4)18-44-31(29)39-32(42)37-16-15-23-6-8-24(9-7-23)30-38-19-41(40-30)25-10-12-26(13-11-25)43-33(34,35)36/h5-14,17-20,29H,15-16H2,1-4H3,(H,37,42)
• InChIKey: QWYHONMYMYCTKV-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	8.35
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-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 160542299) is 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CC1=CSC(=NC(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1c1cc(C)ccc1C(C)C.

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

The InChIKey is QWYHONMYMYCTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O2S/c1-20(2)27-14-5-21(3)17-28(27)29-22(4)18-44-31(29)39-32(42)37-16-15-23-6-8-24(9-7-23)30-38-19-41(40-30)25-10-12-26(13-11-25)43-33(34,35)36/h5-14,17-20,29H,15-16H2,1-4H3,(H,37,42).

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

1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 619.71 g/mol, XLogP of 8.35, 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-propan-2-ylphenyl)-3H-thiophen-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 160542299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).