2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide

C13H20N2O2S — CID 61123698

IUPAC2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide
SMILESCC(C(N)=S)N1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C13H20N2O2S/c1-9(12(14)18)15-10(16)7-13(8-11(15)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyDEHJYSCWVZJZGZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.76
Rot. Bonds2

About 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide

2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide (PubChem CID 61123698) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide
PubChem CID61123698
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide
SMILESCC(C(N)=S)N1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C13H20N2O2S/c1-9(12(14)18)15-10(16)7-13(8-11(15)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyDEHJYSCWVZJZGZ-UHFFFAOYSA-N
XLogP1.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.76
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 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide?
The IUPAC name of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide (CID 61123698) is 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide.
What is the SMILES notation for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide?
The canonical SMILES for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide is CC(C(N)=S)N1C(=O)CC2(CCCCC2)CC1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide?
The InChIKey is DEHJYSCWVZJZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(12(14)18)15-10(16)7-13(8-11(15)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18).
What are the key properties of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide?
2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide has a molecular weight of 268.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)propanethioamide is sourced from PubChem (CID 61123698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).