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

C18H21N3OS — CID 751698

IUPAC1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCOc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1
InChIInChI=1S/C18H21N3OS/c1-22-17-9-5-8-16(12-17)21-14-20(13-19-18(21)23)11-10-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,19,23)
InChIKeyJRQWPSDRRXDASL-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.85
Rot. Bonds5

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

1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 751698) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID751698
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCOc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1
InChIInChI=1S/C18H21N3OS/c1-22-17-9-5-8-16(12-17)21-14-20(13-19-18(21)23)11-10-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,19,23)
InChIKeyJRQWPSDRRXDASL-UHFFFAOYSA-N
XLogP2.85
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.85
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 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 751698) is 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is COc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is JRQWPSDRRXDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-22-17-9-5-8-16(12-17)21-14-20(13-19-18(21)23)11-10-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,19,23).
What are the key properties of 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 327.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).