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

C14H19N3S — CID 3741616

IUPAC6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCCC12NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-7-5-6-10-14(11)15-13(18)17(16-14)12-8-3-2-4-9-12/h2-4,8-9,11,16H,5-7,10H2,1H3,(H,15,18)
InChIKeyVKXWUFXMJCHNGG-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.79
Rot. Bonds1

About 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 3741616) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID3741616
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCCC12NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-7-5-6-10-14(11)15-13(18)17(16-14)12-8-3-2-4-9-12/h2-4,8-9,11,16H,5-7,10H2,1H3,(H,15,18)
InChIKeyVKXWUFXMJCHNGG-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 3741616) is 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC1CCCCC12NC(=S)N(c1ccccc1)N2.
What is the InChIKey of 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is VKXWUFXMJCHNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-7-5-6-10-14(11)15-13(18)17(16-14)12-8-3-2-4-9-12/h2-4,8-9,11,16H,5-7,10H2,1H3,(H,15,18).
What are the key properties of 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 3741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).