2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione

C14H19N3S — CID 683248

IUPAC2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione
SMILESS=C1NC2(CCCCCC2)NN1c1ccccc1
InChIInChI=1S/C14H19N3S/c18-13-15-14(10-6-1-2-7-11-14)16-17(13)12-8-4-3-5-9-12/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,15,18)
InChIKeyZSEZANMTGPZRIF-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.94
Rot. Bonds1

About 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione

2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione (PubChem CID 683248) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione.

Molecular Properties

Compound Name2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione
PubChem CID683248
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione
SMILESS=C1NC2(CCCCCC2)NN1c1ccccc1
InChIInChI=1S/C14H19N3S/c18-13-15-14(10-6-1-2-7-11-14)16-17(13)12-8-4-3-5-9-12/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,15,18)
InChIKeyZSEZANMTGPZRIF-UHFFFAOYSA-N
XLogP2.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.94
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[4.6]undecane-3-thione?
The IUPAC name of 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione (CID 683248) is 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione.
What is the SMILES notation for 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
The canonical SMILES for 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione is S=C1NC2(CCCCCC2)NN1c1ccccc1.
What is the InChIKey of 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
The InChIKey is ZSEZANMTGPZRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c18-13-15-14(10-6-1-2-7-11-14)16-17(13)12-8-4-3-5-9-12/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,15,18).
What are the key properties of 2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.94, 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[4.6]undecane-3-thione is sourced from PubChem (CID 683248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).