1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea

C24H26F3N5O2S — CID 155720879

About 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea

1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea (PubChem CID 155720879) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea
• PubChem CID: 155720879
• Molecular Formula: C24H26F3N5O2S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea
• SMILES: CC(C)c1ccccc1NC(=S)NCCCO/C=C/c1ncn(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H26F3N5O2S/c1-17(2)20-6-3-4-7-21(20)30-23(35)28-13-5-14-33-15-12-22-29-16-32(31-22)18-8-10-19(11-9-18)34-24(25,26)27/h3-4,6-12,15-17H,5,13-14H2,1-2H3,(H2,28,30,35)/b15-12+
• InChIKey: CSQNZTXXMAKTSN-NTCAYCPXSA-N
• XLogP: 5.65
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea?

The IUPAC name of 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea (CID 155720879) is 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea.

What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea?

The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea is CC(C)c1ccccc1NC(=S)NCCCO/C=C/c1ncn(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea?

The InChIKey is CSQNZTXXMAKTSN-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-17(2)20-6-3-4-7-21(20)30-23(35)28-13-5-14-33-15-12-22-29-16-32(31-22)18-8-10-19(11-9-18)34-24(25,26)27/h3-4,6-12,15-17H,5,13-14H2,1-2H3,(H2,28,30,35)/b15-12+.

What are the key properties of 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea?

1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea has a molecular weight of 505.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-propan-2-ylphenyl)-3-[3-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenoxy]propyl]thiourea is sourced from PubChem (CID 155720879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).