3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide

C12H15F3N2O2S — CID 103369006

IUPAC3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide
SMILESCC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H15F3N2O2S/c1-5-2-6-7(3-5)11(19)17(10(6)18)4-8(9(16)20)12(13,14)15/h5-8H,2-4H2,1H3,(H2,16,20)
InChIKeyLJUPLFCOHFRVKL-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.48
Rot. Bonds3

About 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide (PubChem CID 103369006) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide
PubChem CID103369006
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide
SMILESCC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H15F3N2O2S/c1-5-2-6-7(3-5)11(19)17(10(6)18)4-8(9(16)20)12(13,14)15/h5-8H,2-4H2,1H3,(H2,16,20)
InChIKeyLJUPLFCOHFRVKL-UHFFFAOYSA-N
XLogP1.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'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-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide (CID 103369006) is 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide is CC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide?
The InChIKey is LJUPLFCOHFRVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-5-2-6-7(3-5)11(19)17(10(6)18)4-8(9(16)20)12(13,14)15/h5-8H,2-4H2,1H3,(H2,16,20).
What are the key properties of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide has a molecular weight of 308.33 g/mol, XLogP of 1.48, 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-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanethioamide is sourced from PubChem (CID 103369006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).