5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione

C15H21N3OS — CID 3546586

IUPAC5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1CC1CCCO1
InChIInChI=1S/C15H21N3OS/c20-15-16-11-17(9-13-5-2-1-3-6-13)12-18(15)10-14-7-4-8-19-14/h1-3,5-6,14H,4,7-12H2,(H,16,20)
InChIKeyUWSROYBMRJHGNC-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.77
Rot. Bonds4

About 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione

5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 3546586) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID3546586
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1CC1CCCO1
InChIInChI=1S/C15H21N3OS/c20-15-16-11-17(9-13-5-2-1-3-6-13)12-18(15)10-14-7-4-8-19-14/h1-3,5-6,14H,4,7-12H2,(H,16,20)
InChIKeyUWSROYBMRJHGNC-UHFFFAOYSA-N
XLogP1.77
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.77
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 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione (CID 3546586) is 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccccc2)CN1CC1CCCO1.
What is the InChIKey of 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is UWSROYBMRJHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c20-15-16-11-17(9-13-5-2-1-3-6-13)12-18(15)10-14-7-4-8-19-14/h1-3,5-6,14H,4,7-12H2,(H,16,20).
What are the key properties of 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione?
5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 291.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3546586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).