1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione

C25H34N4O3S — CID 4890543

IUPAC1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione
SMILESCCOc1ccc(N2CN(CCN3CCOCC3)CN(c3ccc(OCC)cc3)C2=S)cc1
InChIInChI=1S/C25H34N4O3S/c1-3-31-23-9-5-21(6-10-23)28-19-27(14-13-26-15-17-30-18-16-26)20-29(25(28)33)22-7-11-24(12-8-22)32-4-2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyNMWMIYLNXQIHKA-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.64
Rot. Bonds9

About 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione

1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione (PubChem CID 4890543) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione
PubChem CID4890543
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione
SMILESCCOc1ccc(N2CN(CCN3CCOCC3)CN(c3ccc(OCC)cc3)C2=S)cc1
InChIInChI=1S/C25H34N4O3S/c1-3-31-23-9-5-21(6-10-23)28-19-27(14-13-26-15-17-30-18-16-26)20-29(25(28)33)22-7-11-24(12-8-22)32-4-2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyNMWMIYLNXQIHKA-UHFFFAOYSA-N
XLogP3.64
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione (CID 4890543) is 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione is CCOc1ccc(N2CN(CCN3CCOCC3)CN(c3ccc(OCC)cc3)C2=S)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is NMWMIYLNXQIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-3-31-23-9-5-21(6-10-23)28-19-27(14-13-26-15-17-30-18-16-26)20-29(25(28)33)22-7-11-24(12-8-22)32-4-2/h5-12H,3-4,13-20H2,1-2H3.
What are the key properties of 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione?
1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 470.64 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 4890543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).