ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate

C20H23N3O2S — CID 980466

IUPACethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1
InChIInChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
InChIKeyBIHPEXBRJDRAAX-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate

ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate (PubChem CID 980466) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate
PubChem CID980466
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1
InChIInChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
InChIKeyBIHPEXBRJDRAAX-UHFFFAOYSA-N
XLogP3.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate (CID 980466) is ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate is CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1.
What is the InChIKey of ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate?
The InChIKey is BIHPEXBRJDRAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26).
What are the key properties of ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate?
ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate has a molecular weight of 369.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate is sourced from PubChem (CID 980466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).