N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

C₂₀H₂₃N₃O₂S — CID 979162

About N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (PubChem CID 979162) has the molecular formula C₂₀H₂₃N₃O₂S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
• PubChem CID: 979162
• Molecular Formula: C₂₀H₂₃N₃O₂S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
• SMILES: CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C20H23N3O2S/c1-13(24)21-19(26)23-17-11-9-16(10-12-17)22-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,22,25)(H2,21,23,24,26)
• InChIKey: RLMROTPNCSNFIQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (CID 979162) is N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?

The InChIKey is RLMROTPNCSNFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(24)21-19(26)23-17-11-9-16(10-12-17)22-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,22,25)(H2,21,23,24,26).

What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?

N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 979162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 979162 — identifiers, structure, computed properties (public domain)

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