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

C11H16N2O2S — CID 103979564

IUPAC3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H16N2O2S/c1-6(5-9(12)16)13-10(14)7-3-2-4-8(7)11(13)15/h6-8H,2-5H2,1H3,(H2,12,16)
InChIKeyIUSCLPYGQOWKDN-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.84
Rot. Bonds3

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

3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (PubChem CID 103979564) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
PubChem CID103979564
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H16N2O2S/c1-6(5-9(12)16)13-10(14)7-3-2-4-8(7)11(13)15/h6-8H,2-5H2,1H3,(H2,12,16)
InChIKeyIUSCLPYGQOWKDN-UHFFFAOYSA-N
XLogP0.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.84
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-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The IUPAC name of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (CID 103979564) is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.
What is the SMILES notation for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The canonical SMILES for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is CC(CC(N)=S)N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The InChIKey is IUSCLPYGQOWKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-6(5-9(12)16)13-10(14)7-3-2-4-8(7)11(13)15/h6-8H,2-5H2,1H3,(H2,12,16).
What are the key properties of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide has a molecular weight of 240.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is sourced from PubChem (CID 103979564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).