4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid

C29H42F3N7O2S2 — CID 161344531

About 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid

4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid (PubChem CID 161344531) has the molecular formula C29H42F3N7O2S2 and a molecular weight of 641.83 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid
• PubChem CID: 161344531
• Molecular Formula: C29H42F3N7O2S2
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.28
• IUPAC Name: 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid
• SMILES: CN1CCN(CCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.O=C(S)N1CCNCC1
• InChI: InChI=1S/C24H32F3N5OS.C5H10N2OS/c1-23(2)21(33)32(19-9-8-18(17-28)20(16-19)24(25,26)27)22(34)31(23)11-7-5-4-6-10-30-14-12-29(3)13-15-30;8-5(9)7-3-1-6-2-4-7/h8-9,16H,4-7,10-15H2,1-3H3;6H,1-4H2,(H,8,9)
• InChIKey: VNCRKRAUBUWQLQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 86.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid?

The IUPAC name of 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid (CID 161344531) is 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid.

What is the SMILES notation for 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid?

The canonical SMILES for 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid is CN1CCN(CCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.O=C(S)N1CCNCC1.

What is the InChIKey of 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid?

The InChIKey is VNCRKRAUBUWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5OS.C5H10N2OS/c1-23(2)21(33)32(19-9-8-18(17-28)20(16-19)24(25,26)27)22(34)31(23)11-7-5-4-6-10-30-14-12-29(3)13-15-30;8-5(9)7-3-1-6-2-4-7/h8-9,16H,4-7,10-15H2,1-3H3;6H,1-4H2,(H,8,9).

What are the key properties of 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid?

4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid has a molecular weight of 641.83 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;piperazine-1-carbothioic S-acid is sourced from PubChem (CID 161344531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).