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

C15H23N3S — CID 3802801

IUPAC5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCCCN1CNC(=S)N(CCc2ccccc2)C1
InChIInChI=1S/C15H23N3S/c1-2-3-10-17-12-16-15(19)18(13-17)11-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,16,19)
InChIKeyVKLFGURXWYLPLV-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.44
Rot. Bonds6

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

5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 3802801) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID3802801
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCCCN1CNC(=S)N(CCc2ccccc2)C1
InChIInChI=1S/C15H23N3S/c1-2-3-10-17-12-16-15(19)18(13-17)11-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,16,19)
InChIKeyVKLFGURXWYLPLV-UHFFFAOYSA-N
XLogP2.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.44
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 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 3802801) is 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione is CCCCN1CNC(=S)N(CCc2ccccc2)C1.
What is the InChIKey of 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is VKLFGURXWYLPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-2-3-10-17-12-16-15(19)18(13-17)11-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,16,19).
What are the key properties of 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 277.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3802801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).