1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione

C13H19N3OS — CID 751651

IUPAC1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione
SMILESCCOc1ccccc1N1CN(CC)CNC1=S
InChIInChI=1S/C13H19N3OS/c1-3-15-9-14-13(18)16(10-15)11-7-5-6-8-12(11)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,18)
InChIKeyCADCLDJXCRAWCX-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.02
Rot. Bonds4

About 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione

1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione (PubChem CID 751651) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione
PubChem CID751651
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione
SMILESCCOc1ccccc1N1CN(CC)CNC1=S
InChIInChI=1S/C13H19N3OS/c1-3-15-9-14-13(18)16(10-15)11-7-5-6-8-12(11)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,18)
InChIKeyCADCLDJXCRAWCX-UHFFFAOYSA-N
XLogP2.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.02
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 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione (CID 751651) is 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione is CCOc1ccccc1N1CN(CC)CNC1=S.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione?
The InChIKey is CADCLDJXCRAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-15-9-14-13(18)16(10-15)11-7-5-6-8-12(11)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,18).
What are the key properties of 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione?
1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione has a molecular weight of 265.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-ethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).