5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile

C11H5F3N4S — CID 106520036

IUPAC5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1
InChIInChI=1S/C11H5F3N4S/c12-11(13,14)9-2-8(17-10(19)18-9)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19)
InChIKeyRTTVYIOIICHQPA-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.09
Rot. Bonds1

About 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile

5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 106520036) has the molecular formula C11H5F3N4S and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID106520036
Molecular FormulaC11H5F3N4S
Molecular Weight282.25 g/mol
Exact Mass282.02
IUPAC Name5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1
InChIInChI=1S/C11H5F3N4S/c12-11(13,14)9-2-8(17-10(19)18-9)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19)
InChIKeyRTTVYIOIICHQPA-UHFFFAOYSA-N
XLogP3.09
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile (CID 106520036) is 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1.
What is the InChIKey of 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is RTTVYIOIICHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4S/c12-11(13,14)9-2-8(17-10(19)18-9)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19).
What are the key properties of 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 282.25 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 106520036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).