7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

C7H11N3OS — CID 82996204

IUPAC7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCN1CCC2(C1)NC(=S)NC2=O
InChIInChI=1S/C7H11N3OS/c1-10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12)
InChIKeyYGULXJIPZRDISI-UHFFFAOYSA-N
MW185.25 g/mol
LogP-0.94
Rot. Bonds

About 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (PubChem CID 82996204) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
PubChem CID82996204
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCN1CCC2(C1)NC(=S)NC2=O
InChIInChI=1S/C7H11N3OS/c1-10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12)
InChIKeyYGULXJIPZRDISI-UHFFFAOYSA-N
XLogP-0.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The IUPAC name of 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (CID 82996204) is 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The canonical SMILES for 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is CN1CCC2(C1)NC(=S)NC2=O.
What is the InChIKey of 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The InChIKey is YGULXJIPZRDISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12).
What are the key properties of 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one has a molecular weight of 185.25 g/mol, XLogP of -0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 82996204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).