4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one

C13H21N3OS — CID 136680007

IUPAC4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one
SMILESCC1CCCC2(CS/C(=N\C3CNC(=O)C3)N2)C1
InChIInChI=1S/C13H21N3OS/c1-9-3-2-4-13(6-9)8-18-12(16-13)15-10-5-11(17)14-7-10/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyQGXJDWVTIUIPEL-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.52
Rot. Bonds1

About 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one

4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one (PubChem CID 136680007) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one
PubChem CID136680007
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one
SMILESCC1CCCC2(CS/C(=N\C3CNC(=O)C3)N2)C1
InChIInChI=1S/C13H21N3OS/c1-9-3-2-4-13(6-9)8-18-12(16-13)15-10-5-11(17)14-7-10/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyQGXJDWVTIUIPEL-UHFFFAOYSA-N
XLogP1.52
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one?
The IUPAC name of 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one (CID 136680007) is 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one?
The canonical SMILES for 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one is CC1CCCC2(CS/C(=N\C3CNC(=O)C3)N2)C1.
What is the InChIKey of 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one?
The InChIKey is QGXJDWVTIUIPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-3-2-4-13(6-9)8-18-12(16-13)15-10-5-11(17)14-7-10/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one?
4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-3-thia-1-azaspiro[4.5]decan-2-ylidene)amino]pyrrolidin-2-one is sourced from PubChem (CID 136680007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).