2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C11H16F3N3O2S — CID 103368975

IUPAC2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCCN1CC(=O)N(CC(C(N)=S)C(F)(F)F)CC1=O
InChIInChI=1S/C11H16F3N3O2S/c1-2-3-16-5-9(19)17(6-8(16)18)4-7(10(15)20)11(12,13)14/h7H,2-6H2,1H3,(H2,15,20)
InChIKeyJRUPVYSWXGOMLF-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.53
Rot. Bonds5

About 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368975) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368975
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCCN1CC(=O)N(CC(C(N)=S)C(F)(F)F)CC1=O
InChIInChI=1S/C11H16F3N3O2S/c1-2-3-16-5-9(19)17(6-8(16)18)4-7(10(15)20)11(12,13)14/h7H,2-6H2,1H3,(H2,15,20)
InChIKeyJRUPVYSWXGOMLF-UHFFFAOYSA-N
XLogP0.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368975) is 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CCCN1CC(=O)N(CC(C(N)=S)C(F)(F)F)CC1=O.
What is the InChIKey of 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is JRUPVYSWXGOMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-2-3-16-5-9(19)17(6-8(16)18)4-7(10(15)20)11(12,13)14/h7H,2-6H2,1H3,(H2,15,20).
What are the key properties of 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 311.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).