1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea

C25H27F3N6O2S — CID 135122650

About 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea

1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 135122650) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 135122650
• Molecular Formula: C25H27F3N6O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CC(/C=N/NC(=S)Nc1ccccc1C(C)C)Oc1ccc(N(C)c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C25H27F3N6O2S/c1-16(2)20-7-5-6-8-21(20)30-24(37)33-29-15-17(3)35-23-14-13-22(31-32-23)34(4)18-9-11-19(12-10-18)36-25(26,27)28/h5-17H,1-4H3,(H2,30,33,37)/b29-15+
• InChIKey: FHUSEBMZCONAQE-WKULSOCRSA-N
• XLogP: 6.01
• TPSA: 83.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea (CID 135122650) is 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

What is the SMILES notation for 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The canonical SMILES for 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea is CC(/C=N/NC(=S)Nc1ccccc1C(C)C)Oc1ccc(N(C)c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The InChIKey is FHUSEBMZCONAQE-WKULSOCRSA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-16(2)20-7-5-6-8-21(20)30-24(37)33-29-15-17(3)35-23-14-13-22(31-32-23)34(4)18-9-11-19(12-10-18)36-25(26,27)28/h5-17H,1-4H3,(H2,30,33,37)/b29-15+.

What are the key properties of 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 532.59 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 135122650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).