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

C11H16N2O2S — CID 103979570

IUPAC4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H16N2O2S/c12-9(16)5-2-6-13-10(14)7-3-1-4-8(7)11(13)15/h7-8H,1-6H2,(H2,12,16)
InChIKeyPGUQFVLAFNOBRD-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.84
Rot. Bonds4

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

4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (PubChem CID 103979570) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
PubChem CID103979570
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H16N2O2S/c12-9(16)5-2-6-13-10(14)7-3-1-4-8(7)11(13)15/h7-8H,1-6H2,(H2,12,16)
InChIKeyPGUQFVLAFNOBRD-UHFFFAOYSA-N
XLogP0.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114512643
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
CID 64835154
2-(2-aminoethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 84658476
2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11334177
4-(3-methyl-2-oxopiperidin-1-yl)butanethioamide
CID 104680132
2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512967
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980096

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The IUPAC name of 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (CID 103979570) is 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.
What is the SMILES notation for 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The canonical SMILES for 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is NC(=S)CCCN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The InChIKey is PGUQFVLAFNOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-9(16)5-2-6-13-10(14)7-3-1-4-8(7)11(13)15/h7-8H,1-6H2,(H2,12,16).
What are the key properties of 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
4-(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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is sourced from PubChem (CID 103979570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).