8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione

C14H17N3S — CID 22424119

IUPAC8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2
InChIInChI=1S/C14H17N3S/c1-17-9-7-14(8-10-17)15-12(13(18)16-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,18)
InChIKeyYOTXRAMOGZFEOJ-UHFFFAOYSA-N
MW259.38 g/mol
LogP1.83
Rot. Bonds1

About 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione

8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 22424119) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
PubChem CID22424119
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2
InChIInChI=1S/C14H17N3S/c1-17-9-7-14(8-10-17)15-12(13(18)16-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,18)
InChIKeyYOTXRAMOGZFEOJ-UHFFFAOYSA-N
XLogP1.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (CID 22424119) is 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is CN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2.
What is the InChIKey of 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is YOTXRAMOGZFEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-17-9-7-14(8-10-17)15-12(13(18)16-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,18).
What are the key properties of 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 259.38 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 22424119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).