3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide

C13H23N3OS — CID 136784852

IUPAC3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide
SMILESCC(C)C(/N=C1/NC2(CCCCC2)CS1)C(N)=O
InChIInChI=1S/C13H23N3OS/c1-9(2)10(11(14)17)15-12-16-13(8-18-12)6-4-3-5-7-13/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyLGSDMIFOLQTMBL-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.89
Rot. Bonds3

About 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide

3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide (PubChem CID 136784852) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide
PubChem CID136784852
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide
SMILESCC(C)C(/N=C1/NC2(CCCCC2)CS1)C(N)=O
InChIInChI=1S/C13H23N3OS/c1-9(2)10(11(14)17)15-12-16-13(8-18-12)6-4-3-5-7-13/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyLGSDMIFOLQTMBL-UHFFFAOYSA-N
XLogP1.89
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.89
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 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide?
The IUPAC name of 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide (CID 136784852) is 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide.
What is the SMILES notation for 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide?
The canonical SMILES for 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide is CC(C)C(/N=C1/NC2(CCCCC2)CS1)C(N)=O.
What is the InChIKey of 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide?
The InChIKey is LGSDMIFOLQTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)10(11(14)17)15-12-16-13(8-18-12)6-4-3-5-7-13/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide?
3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide has a molecular weight of 269.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)butanamide is sourced from PubChem (CID 136784852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).