[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate

C₂₅H₂₅N₃O₂S — CID 3128400

About [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate (PubChem CID 3128400) has the molecular formula C₂₅H₂₅N₃O₂S and a molecular weight of 431.56 g/mol. Its IUPAC name is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
• PubChem CID: 3128400
• Molecular Formula: C₂₅H₂₅N₃O₂S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
• SMILES: CC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1
• InChI: InChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31)
• InChIKey: ZBAQJLCOJTVOJR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?

The IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate (CID 3128400) is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate.

What is the SMILES notation for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?

The canonical SMILES for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1.

What is the InChIKey of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?

The InChIKey is ZBAQJLCOJTVOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31).

What are the key properties of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 431.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 3128400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3128400 — identifiers, structure, computed properties (public domain)

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