6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine

C16H16F3N3O2S — CID 16644563

IUPAC6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(C(F)(F)F)cc(-c2ccco2)[nH]c1=S
InChIInChI=1S/C11H5F3N2OS.C5H11NO/c12-11(13,14)7-4-8(9-2-1-3-17-9)16-10(18)6(7)5-15;1-6-2-4-7-5-3-6/h1-4H,(H,16,18);2-5H2,1H3
InChIKeyHESSVAJZXBDITQ-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.84
Rot. Bonds1

About 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine

6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine (PubChem CID 16644563) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine.

Molecular Properties

Compound Name6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine
PubChem CID16644563
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(C(F)(F)F)cc(-c2ccco2)[nH]c1=S
InChIInChI=1S/C11H5F3N2OS.C5H11NO/c12-11(13,14)7-4-8(9-2-1-3-17-9)16-10(18)6(7)5-15;1-6-2-4-7-5-3-6/h1-4H,(H,16,18);2-5H2,1H3
InChIKeyHESSVAJZXBDITQ-UHFFFAOYSA-N
XLogP3.84
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine?
The IUPAC name of 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine (CID 16644563) is 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine.
What is the SMILES notation for 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine?
The canonical SMILES for 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine is CN1CCOCC1.N#Cc1c(C(F)(F)F)cc(-c2ccco2)[nH]c1=S.
What is the InChIKey of 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine?
The InChIKey is HESSVAJZXBDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2OS.C5H11NO/c12-11(13,14)7-4-8(9-2-1-3-17-9)16-10(18)6(7)5-15;1-6-2-4-7-5-3-6/h1-4H,(H,16,18);2-5H2,1H3.
What are the key properties of 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine?
6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine has a molecular weight of 371.38 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine is sourced from PubChem (CID 16644563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).