5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione

C17H27N3S — CID 3752656

IUPAC5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione
SMILESCCCCC(CC)CN1CNC(=S)N(c2ccccc2)C1
InChIInChI=1S/C17H27N3S/c1-3-5-9-15(4-2)12-19-13-18-17(21)20(14-19)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,18,21)
InChIKeyFDRLNFQPZPGUMC-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.81
Rot. Bonds7

About 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione

5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione (PubChem CID 3752656) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione
PubChem CID3752656
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione
SMILESCCCCC(CC)CN1CNC(=S)N(c2ccccc2)C1
InChIInChI=1S/C17H27N3S/c1-3-5-9-15(4-2)12-19-13-18-17(21)20(14-19)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,18,21)
InChIKeyFDRLNFQPZPGUMC-UHFFFAOYSA-N
XLogP3.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.81
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-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione (CID 3752656) is 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione is CCCCC(CC)CN1CNC(=S)N(c2ccccc2)C1.
What is the InChIKey of 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione?
The InChIKey is FDRLNFQPZPGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-3-5-9-15(4-2)12-19-13-18-17(21)20(14-19)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,18,21).
What are the key properties of 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione?
5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione has a molecular weight of 305.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3752656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).