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

C14H15N3OS — CID 754478

IUPAC5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N3OS/c19-14-15-10-16(9-13-7-4-8-18-13)11-17(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,19)
InChIKeyAESDHPBXWHLCRS-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.39
Rot. Bonds3

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

5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione (PubChem CID 754478) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
PubChem CID754478
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N3OS/c19-14-15-10-16(9-13-7-4-8-18-13)11-17(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,19)
InChIKeyAESDHPBXWHLCRS-UHFFFAOYSA-N
XLogP2.39
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.39
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

3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
CID 23848611
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
CID 23790438
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
2-[4-(furan-2-ylmethyl)piperazin-1-yl]aniline
CID 19626878
1-(furan-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 740969
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
3-benzyl-1-(furan-2-ylmethyl)piperazine
CID 64924799
6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
CID 78577572
2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 3861631

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione (CID 754478) is 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccco2)CN1c1ccccc1.
What is the InChIKey of 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione?
The InChIKey is AESDHPBXWHLCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c19-14-15-10-16(9-13-7-4-8-18-13)11-17(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,19).
What are the key properties of 5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione?
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione has a molecular weight of 273.36 g/mol, XLogP of 2.39, 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-phenyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 754478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).