1,2,4-triazaspiro[4.5]dec-1-ene-3-thione

C7H11N3S — CID 87809999

IUPAC1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
SMILESS=C1N=NC2(CCCCC2)N1
InChIInChI=1S/C7H11N3S/c11-6-8-7(10-9-6)4-2-1-3-5-7/h1-5H2,(H,8,11)
InChIKeyAXQGTRCZJNFKIL-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.99
Rot. Bonds

About 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione

1,2,4-triazaspiro[4.5]dec-1-ene-3-thione (PubChem CID 87809999) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione.

Molecular Properties

Compound Name1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
PubChem CID87809999
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
SMILESS=C1N=NC2(CCCCC2)N1
InChIInChI=1S/C7H11N3S/c11-6-8-7(10-9-6)4-2-1-3-5-7/h1-5H2,(H,8,11)
InChIKeyAXQGTRCZJNFKIL-UHFFFAOYSA-N
XLogP1.99
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.99
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 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione?
The IUPAC name of 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione (CID 87809999) is 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione.
What is the SMILES notation for 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione?
The canonical SMILES for 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione is S=C1N=NC2(CCCCC2)N1.
What is the InChIKey of 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione?
The InChIKey is AXQGTRCZJNFKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c11-6-8-7(10-9-6)4-2-1-3-5-7/h1-5H2,(H,8,11).
What are the key properties of 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione?
1,2,4-triazaspiro[4.5]dec-1-ene-3-thione has a molecular weight of 169.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazaspiro[4.5]dec-1-ene-3-thione is sourced from PubChem (CID 87809999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).