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

C14H19N3O2S — CID 751670

IUPACethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CN(CC)CNC2=S)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-16-9-15-14(20)17(10-16)12-7-5-11(6-8-12)13(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20)
InChIKeyKDZZAIMEFARHDB-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.79
Rot. Bonds4

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

ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate (PubChem CID 751670) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
PubChem CID751670
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CN(CC)CNC2=S)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-16-9-15-14(20)17(10-16)12-7-5-11(6-8-12)13(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20)
InChIKeyKDZZAIMEFARHDB-UHFFFAOYSA-N
XLogP1.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.79
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-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The IUPAC name of ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate (CID 751670) is ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The canonical SMILES for ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate is CCOC(=O)c1ccc(N2CN(CC)CNC2=S)cc1.
What is the InChIKey of ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The InChIKey is KDZZAIMEFARHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-16-9-15-14(20)17(10-16)12-7-5-11(6-8-12)13(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20).
What are the key properties of ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate has a molecular weight of 293.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate is sourced from PubChem (CID 751670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).