2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide

C17H25N5O5S — CID 3777717

IUPAC2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=S)NCOC)CCO2)n1
InChIInChI=1S/C17H25N5O5S/c1-4-7-25-14-19-15(26-8-5-2)21-16(20-14)27-11-13-10-22(6-9-24-13)17(28)18-12-23-3/h4-5,13H,1-2,6-12H2,3H3,(H,18,28)
InChIKeyXCHWNTNXYDIDED-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.56
Rot. Bonds11

About 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide (PubChem CID 3777717) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide
PubChem CID3777717
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=S)NCOC)CCO2)n1
InChIInChI=1S/C17H25N5O5S/c1-4-7-25-14-19-15(26-8-5-2)21-16(20-14)27-11-13-10-22(6-9-24-13)17(28)18-12-23-3/h4-5,13H,1-2,6-12H2,3H3,(H,18,28)
InChIKeyXCHWNTNXYDIDED-UHFFFAOYSA-N
XLogP0.56
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide?
The IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide (CID 3777717) is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide.
What is the SMILES notation for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide?
The canonical SMILES for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=S)NCOC)CCO2)n1.
What is the InChIKey of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide?
The InChIKey is XCHWNTNXYDIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-4-7-25-14-19-15(26-8-5-2)21-16(20-14)27-11-13-10-22(6-9-24-13)17(28)18-12-23-3/h4-5,13H,1-2,6-12H2,3H3,(H,18,28).
What are the key properties of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide?
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide has a molecular weight of 411.48 g/mol, XLogP of 0.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-(methoxymethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 3777717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).