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

C15H21N3S — CID 749688

IUPAC8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C15H21N3S/c1-2-12-8-10-15(11-9-12)16-14(19)18(17-15)13-6-4-3-5-7-13/h3-7,12,17H,2,8-11H2,1H3,(H,16,19)
InChIKeyQKZOYHNBCBYHGR-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.18
Rot. Bonds2

About 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 749688) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID749688
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C15H21N3S/c1-2-12-8-10-15(11-9-12)16-14(19)18(17-15)13-6-4-3-5-7-13/h3-7,12,17H,2,8-11H2,1H3,(H,16,19)
InChIKeyQKZOYHNBCBYHGR-UHFFFAOYSA-N
XLogP3.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.18
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 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 749688) is 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is CCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2.
What is the InChIKey of 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is QKZOYHNBCBYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-2-12-8-10-15(11-9-12)16-14(19)18(17-15)13-6-4-3-5-7-13/h3-7,12,17H,2,8-11H2,1H3,(H,16,19).
What are the key properties of 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 275.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 749688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).