5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione

C15H17N3OS — CID 3546592

IUPAC5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1
InChIInChI=1S/C15H17N3OS/c1-12-4-6-13(7-5-12)18-11-17(10-16-15(18)20)9-14-3-2-8-19-14/h2-8H,9-11H2,1H3,(H,16,20)
InChIKeyCDOMGPAYQNBRPL-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.70
Rot. Bonds3

About 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione

5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione (PubChem CID 3546592) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
PubChem CID3546592
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1
InChIInChI=1S/C15H17N3OS/c1-12-4-6-13(7-5-12)18-11-17(10-16-15(18)20)9-14-3-2-8-19-14/h2-8H,9-11H2,1H3,(H,16,20)
InChIKeyCDOMGPAYQNBRPL-UHFFFAOYSA-N
XLogP2.70
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.70
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-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione (CID 3546592) is 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione is Cc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1.
What is the InChIKey of 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is CDOMGPAYQNBRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-12-4-6-13(7-5-12)18-11-17(10-16-15(18)20)9-14-3-2-8-19-14/h2-8H,9-11H2,1H3,(H,16,20).
What are the key properties of 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 287.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3546592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).