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

C13H20N2O2S — CID 114512643

IUPAC4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCCC1CC2C(=O)N(CCCC(N)=S)C(=O)C2C1
InChIInChI=1S/C13H20N2O2S/c1-2-8-6-9-10(7-8)13(17)15(12(9)16)5-3-4-11(14)18/h8-10H,2-7H2,1H3,(H2,14,18)
InChIKeyPLMNJSBMSXFNNH-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.47
Rot. Bonds5

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

4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (PubChem CID 114512643) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
PubChem CID114512643
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCCC1CC2C(=O)N(CCCC(N)=S)C(=O)C2C1
InChIInChI=1S/C13H20N2O2S/c1-2-8-6-9-10(7-8)13(17)15(12(9)16)5-3-4-11(14)18/h8-10H,2-7H2,1H3,(H2,14,18)
InChIKeyPLMNJSBMSXFNNH-UHFFFAOYSA-N
XLogP1.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.47
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 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The IUPAC name of 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (CID 114512643) is 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.
What is the SMILES notation for 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The canonical SMILES for 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is CCC1CC2C(=O)N(CCCC(N)=S)C(=O)C2C1.
What is the InChIKey of 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The InChIKey is PLMNJSBMSXFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-8-6-9-10(7-8)13(17)15(12(9)16)5-3-4-11(14)18/h8-10H,2-7H2,1H3,(H2,14,18).
What are the key properties of 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide has a molecular weight of 268.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is sourced from PubChem (CID 114512643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).