7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C9H15N3O2S — CID 170035706

IUPAC7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCSN1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C9H15N3O2S/c1-2-5-15-12-4-3-9(6-12)7(13)10-8(14)11-9/h2-6H2,1H3,(H2,10,11,13,14)
InChIKeyHKQZQCADOGSCCS-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.33
Rot. Bonds3

About 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 170035706) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID170035706
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCSN1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C9H15N3O2S/c1-2-5-15-12-4-3-9(6-12)7(13)10-8(14)11-9/h2-6H2,1H3,(H2,10,11,13,14)
InChIKeyHKQZQCADOGSCCS-UHFFFAOYSA-N
XLogP0.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 170035706) is 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCCSN1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HKQZQCADOGSCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-5-15-12-4-3-9(6-12)7(13)10-8(14)11-9/h2-6H2,1H3,(H2,10,11,13,14).
What are the key properties of 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 229.30 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propylsulfanyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 170035706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).