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

C11H13F3N2O2S — CID 103369007

IUPAC2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1C(=O)C2CCCC2C1=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)7(8(15)19)4-16-9(17)5-2-1-3-6(5)10(16)18/h5-7H,1-4H2,(H2,15,19)
InChIKeyXSSWEBZHZPKHDC-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.24
Rot. Bonds3

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

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369007) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369007
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1C(=O)C2CCCC2C1=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)7(8(15)19)4-16-9(17)5-2-1-3-6(5)10(16)18/h5-7H,1-4H2,(H2,15,19)
InChIKeyXSSWEBZHZPKHDC-UHFFFAOYSA-N
XLogP1.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.24
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 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103369007) is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1C(=O)C2CCCC2C1=O)C(F)(F)F.
What is the InChIKey of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is XSSWEBZHZPKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)7(8(15)19)4-16-9(17)5-2-1-3-6(5)10(16)18/h5-7H,1-4H2,(H2,15,19).
What are the key properties of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 294.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).