4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one

C11H19N3OS — CID 138389417

IUPAC4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C12CSC(C)C2
InChIInChI=1S/C11H19N3OS/c1-7(2)5-14-10(15)13-9(12)11(14)4-8(3)16-6-11/h7-8H,4-6H2,1-3H3,(H2,12,13,15)
InChIKeyYGFDIRQTRWTLGK-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.91
Rot. Bonds2

About 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one

4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one (PubChem CID 138389417) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one
PubChem CID138389417
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C12CSC(C)C2
InChIInChI=1S/C11H19N3OS/c1-7(2)5-14-10(15)13-9(12)11(14)4-8(3)16-6-11/h7-8H,4-6H2,1-3H3,(H2,12,13,15)
InChIKeyYGFDIRQTRWTLGK-UHFFFAOYSA-N
XLogP1.91
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.91
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-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one (CID 138389417) is 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one is [H]/N=C1\NC(=O)N(CC(C)C)C12CSC(C)C2.
What is the InChIKey of 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one?
The InChIKey is YGFDIRQTRWTLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-7(2)5-14-10(15)13-9(12)11(14)4-8(3)16-6-11/h7-8H,4-6H2,1-3H3,(H2,12,13,15).
What are the key properties of 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one?
4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one has a molecular weight of 241.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-8-methyl-1-(2-methylpropyl)-7-thia-1,3-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 138389417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).