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

C22H21F5N4OS2 — CID 3866845

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

8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3866845) has the molecular formula C22H21F5N4OS2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 3866845
• Molecular Formula: C22H21F5N4OS2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.11
• IUPAC Name: 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• SMILES: CSc1ncccc1C(=O)N1CCC2(CC1)CCN(C(=S)Nc1c(F)c(F)c(F)c(F)c1F)C2
• InChI: InChI=1S/C22H21F5N4OS2/c1-34-19-12(3-2-7-28-19)20(32)30-8-4-22(5-9-30)6-10-31(11-22)21(33)29-18-16(26)14(24)13(23)15(25)17(18)27/h2-3,7H,4-6,8-11H2,1H3,(H,29,33)
• InChIKey: LBKFNLMSZFBZKN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 48.47 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	516.56
LogP ≤ 5	4.82
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-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The IUPAC name of 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3866845) is 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

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

The canonical SMILES for 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is CSc1ncccc1C(=O)N1CCC2(CC1)CCN(C(=S)Nc1c(F)c(F)c(F)c(F)c1F)C2.

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

The InChIKey is LBKFNLMSZFBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4OS2/c1-34-19-12(3-2-7-28-19)20(32)30-8-4-22(5-9-30)6-10-31(11-22)21(33)29-18-16(26)14(24)13(23)15(25)17(18)27/h2-3,7H,4-6,8-11H2,1H3,(H,29,33).

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

8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 516.56 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3866845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).