3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one

C14H16F3N3O2S — CID 157042433

IUPAC3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCOCC1
InChIInChI=1S/C14H16F3N3O2S/c15-14(16,17)11-8-12(18-10-23)13(21)20(9-11)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7H2
InChIKeyJKEBWVBPCWATDR-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.32
Rot. Bonds5

About 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042433) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042433
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCOCC1
InChIInChI=1S/C14H16F3N3O2S/c15-14(16,17)11-8-12(18-10-23)13(21)20(9-11)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7H2
InChIKeyJKEBWVBPCWATDR-UHFFFAOYSA-N
XLogP2.32
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one (CID 157042433) is 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one is O=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCOCC1.
What is the InChIKey of 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JKEBWVBPCWATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c15-14(16,17)11-8-12(18-10-23)13(21)20(9-11)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7H2.
What are the key properties of 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 347.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).