2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

C11H18F3N3OS — CID 55141745

IUPAC2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C11H18F3N3OS/c1-10(2,8(15)19)9(18)17-5-3-16(4-6-17)7-11(12,13)14/h3-7H2,1-2H3,(H2,15,19)
InChIKeyFGOZORSIMGJHBU-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.01
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (PubChem CID 55141745) has the molecular formula C11H18F3N3OS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
PubChem CID55141745
Molecular FormulaC11H18F3N3OS
Molecular Weight297.35 g/mol
Exact Mass297.11
IUPAC Name2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C11H18F3N3OS/c1-10(2,8(15)19)9(18)17-5-3-16(4-6-17)7-11(12,13)14/h3-7H2,1-2H3,(H2,15,19)
InChIKeyFGOZORSIMGJHBU-UHFFFAOYSA-N
XLogP1.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.01
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-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (CID 55141745) is 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is CC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The InChIKey is FGOZORSIMGJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3OS/c1-10(2,8(15)19)9(18)17-5-3-16(4-6-17)7-11(12,13)14/h3-7H2,1-2H3,(H2,15,19).
What are the key properties of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide has a molecular weight of 297.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 55141745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).