1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione

C19H23N3S — CID 751678

IUPAC1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1
InChIInChI=1S/C19H23N3S/c1-2-16-8-10-18(11-9-16)22-15-21(14-20-19(22)23)13-12-17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,20,23)
InChIKeyLGRTWEQMDUSWTN-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione

1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 751678) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID751678
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1
InChIInChI=1S/C19H23N3S/c1-2-16-8-10-18(11-9-16)22-15-21(14-20-19(22)23)13-12-17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,20,23)
InChIKeyLGRTWEQMDUSWTN-UHFFFAOYSA-N
XLogP3.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.40
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 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 751678) is 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is CCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is LGRTWEQMDUSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-2-16-8-10-18(11-9-16)22-15-21(14-20-19(22)23)13-12-17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,20,23).
What are the key properties of 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 325.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).