2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione

C13H16N2S — CID 139660503

IUPAC2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione
SMILESS=C1NN(c2ccccc2)CC12CCCC2
InChIInChI=1S/C13H16N2S/c16-12-13(8-4-5-9-13)10-15(14-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,16)
InChIKeyCHBSTKLNNPZXKB-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.90
Rot. Bonds1

About 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione

2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione (PubChem CID 139660503) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione.

Molecular Properties

Compound Name2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione
PubChem CID139660503
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione
SMILESS=C1NN(c2ccccc2)CC12CCCC2
InChIInChI=1S/C13H16N2S/c16-12-13(8-4-5-9-13)10-15(14-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,16)
InChIKeyCHBSTKLNNPZXKB-UHFFFAOYSA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione?
The IUPAC name of 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione (CID 139660503) is 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione.
What is the SMILES notation for 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione?
The canonical SMILES for 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione is S=C1NN(c2ccccc2)CC12CCCC2.
What is the InChIKey of 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione?
The InChIKey is CHBSTKLNNPZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-12-13(8-4-5-9-13)10-15(14-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,16).
What are the key properties of 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione?
2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione has a molecular weight of 232.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,3-diazaspiro[4.4]nonane-4-thione is sourced from PubChem (CID 139660503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).