8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C24H22F5N3O2S — CID 3507635

About 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3507635) has the molecular formula C24H22F5N3O2S and a molecular weight of 511.52 g/mol. Its IUPAC name is 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 3507635
• Molecular Formula: C24H22F5N3O2S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.14
• IUPAC Name: 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• SMILES: CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)Nc2c(F)c(F)c(F)c(F)c2F)C3)cc1
• InChI: InChI=1S/C24H22F5N3O2S/c1-13(33)14-2-4-15(5-3-14)22(34)31-9-6-24(7-10-31)8-11-32(12-24)23(35)30-21-19(28)17(26)16(25)18(27)20(21)29/h2-5H,6-12H2,1H3,(H,30,35)
• InChIKey: NTEPOWSHIKDFKQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The IUPAC name of 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3507635) is 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

What is the SMILES notation for 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The canonical SMILES for 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)Nc2c(F)c(F)c(F)c(F)c2F)C3)cc1.

What is the InChIKey of 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The InChIKey is NTEPOWSHIKDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O2S/c1-13(33)14-2-4-15(5-3-14)22(34)31-9-6-24(7-10-31)8-11-32(12-24)23(35)30-21-19(28)17(26)16(25)18(27)20(21)29/h2-5H,6-12H2,1H3,(H,30,35).

What are the key properties of 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 511.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-acetylbenzoyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3507635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).