[1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

C₁₂H₂₂F₃N₃O₂S — CID 63924816

About [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

[1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 63924816) has the molecular formula C₁₂H₂₂F₃N₃O₂S and a molecular weight of 329.39 g/mol. Its IUPAC name is [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

• Compound Name: [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
• PubChem CID: 63924816
• Molecular Formula: C₁₂H₂₂F₃N₃O₂S
• Molecular Weight: 329.39 g/mol
• Exact Mass: 329.14
• IUPAC Name: [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
• SMILES: NCC1(N2CCN(CC(F)(F)F)CC2)CCCS(=O)(=O)C1
• InChI: InChI=1S/C12H22F3N3O2S/c13-12(14,15)9-17-3-5-18(6-4-17)11(8-16)2-1-7-21(19,20)10-11/h1-10,16H2
• InChIKey: PETPBVZBSWSFAD-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.39
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?

The IUPAC name of [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (CID 63924816) is [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.

What is the SMILES notation for [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?

The canonical SMILES for [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is NCC1(N2CCN(CC(F)(F)F)CC2)CCCS(=O)(=O)C1.

What is the InChIKey of [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?

The InChIKey is PETPBVZBSWSFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)9-17-3-5-18(6-4-17)11(8-16)2-1-7-21(19,20)10-11/h1-10,16H2.

What are the key properties of [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?

[1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 329.39 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 63924816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63924816 — identifiers, structure, computed properties (public domain)

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