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

C16H19N3OS — CID 751623

IUPAC5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1CCc1ccccc1
InChIInChI=1S/C16H19N3OS/c21-16-17-12-18(11-15-7-4-10-20-15)13-19(16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,17,21)
InChIKeyXOVLHPBLSHTJHP-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.43
Rot. Bonds5

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

5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 751623) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID751623
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1CCc1ccccc1
InChIInChI=1S/C16H19N3OS/c21-16-17-12-18(11-15-7-4-10-20-15)13-19(16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,17,21)
InChIKeyXOVLHPBLSHTJHP-UHFFFAOYSA-N
XLogP2.43
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1,3-(Difurfuryl)thiourea
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N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
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5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
[(Furan-2-yl)methyl]thiourea
CID 717699
Benzyl(furan-2-ylmethyl)amine
CID 39338

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 751623) is 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccco2)CN1CCc1ccccc1.
What is the InChIKey of 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is XOVLHPBLSHTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c21-16-17-12-18(11-15-7-4-10-20-15)13-19(16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,17,21).
What are the key properties of 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione?
5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 301.41 g/mol, XLogP of 2.43, 5 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-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).