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

C22H20F5N3O2S2 — CID 3780780

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

8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3780780) has the molecular formula C22H20F5N3O2S2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: 8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 3780780
• Molecular Formula: C22H20F5N3O2S2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.09
• IUPAC Name: 8-(5-acetylthiophene-2-carbonyl)-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)s1
• InChI: InChI=1S/C22H20F5N3O2S2/c1-11(31)12-2-3-13(34-12)20(32)29-7-4-22(5-8-29)6-9-30(10-22)21(33)28-19-17(26)15(24)14(23)16(25)18(19)27/h2-3H,4-10H2,1H3,(H,28,33)
• InChIKey: AWGORARCRGAYQX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3780780) is 8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

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

The canonical SMILES for 8-(5-acetylthiophene-2-carbonyl)-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)s1.

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

The InChIKey is AWGORARCRGAYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O2S2/c1-11(31)12-2-3-13(34-12)20(32)29-7-4-22(5-8-29)6-9-30(10-22)21(33)28-19-17(26)15(24)14(23)16(25)18(19)27/h2-3H,4-10H2,1H3,(H,28,33).

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

8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 517.55 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3780780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).