1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea

C24H27N5O2S — CID 88965766

About 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea

1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea (PubChem CID 88965766) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea
• PubChem CID: 88965766
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea
• SMILES: C/C(=N\NC(=S)Nc1ccc(C=O)cc1)c1nn(C)c(-c2ccc(CC(C)C)cc2)c1O
• InChI: InChI=1S/C24H27N5O2S/c1-15(2)13-17-5-9-19(10-6-17)22-23(31)21(28-29(22)4)16(3)26-27-24(32)25-20-11-7-18(14-30)8-12-20/h5-12,14-15,31H,13H2,1-4H3,(H2,25,27,32)/b26-16+
• InChIKey: BKHKHWBGIQZHPJ-WGOQTCKBSA-N
• XLogP: 4.51
• TPSA: 91.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea?

The IUPAC name of 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea (CID 88965766) is 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea.

What is the SMILES notation for 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea?

The canonical SMILES for 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccc(C=O)cc1)c1nn(C)c(-c2ccc(CC(C)C)cc2)c1O.

What is the InChIKey of 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea?

The InChIKey is BKHKHWBGIQZHPJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15(2)13-17-5-9-19(10-6-17)22-23(31)21(28-29(22)4)16(3)26-27-24(32)25-20-11-7-18(14-30)8-12-20/h5-12,14-15,31H,13H2,1-4H3,(H2,25,27,32)/b26-16+.

What are the key properties of 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea?

1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea has a molecular weight of 449.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea is sourced from PubChem (CID 88965766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).