3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide

C12H20N2O2S — CID 113399234

IUPAC3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(C)(C(=O)N1CC2CCC(O)C2C1)C(N)=S
InChIInChI=1S/C12H20N2O2S/c1-12(2,10(13)17)11(16)14-5-7-3-4-9(15)8(7)6-14/h7-9,15H,3-6H2,1-2H3,(H2,13,17)
InChIKeyYNJAEPJGJVMYBF-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.53
Rot. Bonds2

About 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide

3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide (PubChem CID 113399234) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
PubChem CID113399234
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(C)(C(=O)N1CC2CCC(O)C2C1)C(N)=S
InChIInChI=1S/C12H20N2O2S/c1-12(2,10(13)17)11(16)14-5-7-3-4-9(15)8(7)6-14/h7-9,15H,3-6H2,1-2H3,(H2,13,17)
InChIKeyYNJAEPJGJVMYBF-UHFFFAOYSA-N
XLogP0.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The IUPAC name of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide (CID 113399234) is 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The canonical SMILES for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide is CC(C)(C(=O)N1CC2CCC(O)C2C1)C(N)=S.
What is the InChIKey of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The InChIKey is YNJAEPJGJVMYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,10(13)17)11(16)14-5-7-3-4-9(15)8(7)6-14/h7-9,15H,3-6H2,1-2H3,(H2,13,17).
What are the key properties of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide has a molecular weight of 256.37 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide is sourced from PubChem (CID 113399234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).