4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C8H6F2N2S — CID 43831035

IUPAC4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H6F2N2S/c1-4-2-5(7(9)10)6(3-11)8(13)12-4/h2,7H,1H3,(H,12,13)
InChIKeyQWYZJSGGNWHHLB-UHFFFAOYSA-N
MW200.21 g/mol
LogP2.86
Rot. Bonds1

About 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 43831035) has the molecular formula C8H6F2N2S and a molecular weight of 200.21 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID43831035
Molecular FormulaC8H6F2N2S
Molecular Weight200.21 g/mol
Exact Mass200.02
IUPAC Name4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H6F2N2S/c1-4-2-5(7(9)10)6(3-11)8(13)12-4/h2,7H,1H3,(H,12,13)
InChIKeyQWYZJSGGNWHHLB-UHFFFAOYSA-N
XLogP2.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 43831035) is 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(C(F)F)c(C#N)c(=S)[nH]1.
What is the InChIKey of 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is QWYZJSGGNWHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2S/c1-4-2-5(7(9)10)6(3-11)8(13)12-4/h2,7H,1H3,(H,12,13).
What are the key properties of 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 200.21 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 43831035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).