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

C25H33N5O6S — CID 3777711

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

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide (PubChem CID 3777711) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide.

Molecular Properties

• Compound Name: 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide
• PubChem CID: 3777711
• Molecular Formula: C25H33N5O6S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide
• SMILES: C=CCOc1nc(OCC=C)nc(OCC2CN(C(=S)NCCc3cc(OC)ccc3OC)CCO2)n1
• InChI: InChI=1S/C25H33N5O6S/c1-5-12-34-22-27-23(35-13-6-2)29-24(28-22)36-17-20-16-30(11-14-33-20)25(37)26-10-9-18-15-19(31-3)7-8-21(18)32-4/h5-8,15,20H,1-2,9-14,16-17H2,3-4H3,(H,26,37)
• InChIKey: NIDKVTFKXXPTQO-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 109.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide?

The IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide (CID 3777711) is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide.

What is the SMILES notation for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide?

The canonical SMILES for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=S)NCCc3cc(OC)ccc3OC)CCO2)n1.

What is the InChIKey of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide?

The InChIKey is NIDKVTFKXXPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-5-12-34-22-27-23(35-13-6-2)29-24(28-22)36-17-20-16-30(11-14-33-20)25(37)26-10-9-18-15-19(31-3)7-8-21(18)32-4/h5-8,15,20H,1-2,9-14,16-17H2,3-4H3,(H,26,37).

What are the key properties of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide?

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide has a molecular weight of 531.64 g/mol, XLogP of 2.22, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3777711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).