6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile

C12H6F3N3S — CID 53256579

IUPAC6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)N=C(c2cccnc2)C=C1C(F)(F)F
InChIInChI=1S/C12H6F3N3S/c13-12(14,15)9-4-10(7-2-1-3-17-6-7)18-11(19)8(9)5-16/h1-4,6,8H
InChIKeyHGWBCCRKWRHIIS-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.84
Rot. Bonds1

About 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile

6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile (PubChem CID 53256579) has the molecular formula C12H6F3N3S and a molecular weight of 281.26 g/mol. Its IUPAC name is 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
PubChem CID53256579
Molecular FormulaC12H6F3N3S
Molecular Weight281.26 g/mol
Exact Mass281.02
IUPAC Name6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)N=C(c2cccnc2)C=C1C(F)(F)F
InChIInChI=1S/C12H6F3N3S/c13-12(14,15)9-4-10(7-2-1-3-17-6-7)18-11(19)8(9)5-16/h1-4,6,8H
InChIKeyHGWBCCRKWRHIIS-UHFFFAOYSA-N
XLogP2.84
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]pyridine
CID 46315288
3-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridine
CID 46316443
3-pyridin-3-yl-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 46315397
2-pyridin-3-yl-5-(trifluoromethyl)phenol
CID 46317345
2,6-difluoro-3-pyridin-3-ylbenzonitrile
CID 58731401
3-fluoro-2-pyridin-3-yl-6-(trifluoromethyl)pyridine
CID 46315838
2-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316257
2-[3-pyridin-3-yl-4-(trifluoromethyl)phenyl]acetonitrile
CID 46316261
cyclopenta[c]azepine
CID 638010
2-[3-pyridin-3-yl-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 131870344
(1R)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethanamine
CID 66511645
CID 163747948
CID 163747948

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The IUPAC name of 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile (CID 53256579) is 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The canonical SMILES for 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile is N#CC1C(=S)N=C(c2cccnc2)C=C1C(F)(F)F.
What is the InChIKey of 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The InChIKey is HGWBCCRKWRHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3S/c13-12(14,15)9-4-10(7-2-1-3-17-6-7)18-11(19)8(9)5-16/h1-4,6,8H.
What are the key properties of 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile has a molecular weight of 281.26 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 53256579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).