N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

C₂₀H₃₀N₂O₄S — CID 108964754

About N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (PubChem CID 108964754) has the molecular formula C₂₀H₃₀N₂O₄S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
• PubChem CID: 108964754
• Molecular Formula: C₂₀H₃₀N₂O₄S
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.19
• IUPAC Name: N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
• SMILES: CN(C(=O)C(C)(C)C(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H30N2O4S/c1-19(2,3)15-9-7-8-10-16(15)21-17(23)20(4,5)18(24)22(6)14-11-12-27(25,26)13-14/h7-10,14H,11-13H2,1-6H3,(H,21,23)
• InChIKey: WXNPYVBFZQCZKV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?

The IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (CID 108964754) is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

What is the SMILES notation for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?

The canonical SMILES for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is CN(C(=O)C(C)(C)C(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1.

What is the InChIKey of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?

The InChIKey is WXNPYVBFZQCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-19(2,3)15-9-7-8-10-16(15)21-17(23)20(4,5)18(24)22(6)14-11-12-27(25,26)13-14/h7-10,14H,11-13H2,1-6H3,(H,21,23).

What are the key properties of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?

N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide has a molecular weight of 394.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is sourced from PubChem (CID 108964754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108964754 — identifiers, structure, computed properties (public domain)

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