2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

C13H17N3S — CID 749973

IUPAC2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESS=C1NC2(CCCCC2)NN1c1ccccc1
InChIInChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17)
InChIKeyMUADWFSXXPVRAV-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.55
Rot. Bonds1

About 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 749973) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID749973
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESS=C1NC2(CCCCC2)NN1c1ccccc1
InChIInChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17)
InChIKeyMUADWFSXXPVRAV-UHFFFAOYSA-N
XLogP2.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 749973) is 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is S=C1NC2(CCCCC2)NN1c1ccccc1.
What is the InChIKey of 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is MUADWFSXXPVRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17).
What are the key properties of 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 247.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 749973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).