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

C13H19N3S — CID 751700

IUPAC1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCN1CN(CCc2ccccc2)CNC1=S
InChIInChI=1S/C13H19N3S/c1-2-16-11-15(10-14-13(16)17)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
InChIKeyVQYGELHMXOZDMK-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.66
Rot. Bonds4

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

1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 751700) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID751700
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCN1CN(CCc2ccccc2)CNC1=S
InChIInChI=1S/C13H19N3S/c1-2-16-11-15(10-14-13(16)17)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
InChIKeyVQYGELHMXOZDMK-UHFFFAOYSA-N
XLogP1.66
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.66
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-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 751700) is 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is CCN1CN(CCc2ccccc2)CNC1=S.
What is the InChIKey of 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is VQYGELHMXOZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-16-11-15(10-14-13(16)17)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17).
What are the key properties of 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 249.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).