3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide

C9H14F3N3OS — CID 103368753

IUPAC3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide
SMILESCN1CCN(CC(C(N)=S)C(F)(F)F)CC1=O
InChIInChI=1S/C9H14F3N3OS/c1-14-2-3-15(5-7(14)16)4-6(8(13)17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,17)
InChIKeyJJUWSMREBHTGMU-UHFFFAOYSA-N
MW269.29 g/mol
LogP0.22
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide (PubChem CID 103368753) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide
PubChem CID103368753
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide
SMILESCN1CCN(CC(C(N)=S)C(F)(F)F)CC1=O
InChIInChI=1S/C9H14F3N3OS/c1-14-2-3-15(5-7(14)16)4-6(8(13)17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,17)
InChIKeyJJUWSMREBHTGMU-UHFFFAOYSA-N
XLogP0.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 50.22
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 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide (CID 103368753) is 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide is CN1CCN(CC(C(N)=S)C(F)(F)F)CC1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide?
The InChIKey is JJUWSMREBHTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-14-2-3-15(5-7(14)16)4-6(8(13)17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide has a molecular weight of 269.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).