1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide

C14H22N2O2S — CID 61123956

IUPAC1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)CCCC2=O)CCCCCCC1
InChIInChI=1S/C14H22N2O2S/c15-13(19)14(9-4-2-1-3-5-10-14)16-11(17)7-6-8-12(16)18/h1-10H2,(H2,15,19)
InChIKeyPUVQRQGTNYRXNI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.29
Rot. Bonds2

About 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide

1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide (PubChem CID 61123956) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide
PubChem CID61123956
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)CCCC2=O)CCCCCCC1
InChIInChI=1S/C14H22N2O2S/c15-13(19)14(9-4-2-1-3-5-10-14)16-11(17)7-6-8-12(16)18/h1-10H2,(H2,15,19)
InChIKeyPUVQRQGTNYRXNI-UHFFFAOYSA-N
XLogP2.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.29
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 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide (CID 61123956) is 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide is NC(=S)C1(N2C(=O)CCCC2=O)CCCCCCC1.
What is the InChIKey of 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide?
The InChIKey is PUVQRQGTNYRXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c15-13(19)14(9-4-2-1-3-5-10-14)16-11(17)7-6-8-12(16)18/h1-10H2,(H2,15,19).
What are the key properties of 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide?
1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxopiperidin-1-yl)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).