5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C15H12ClFN2S — CID 43811096

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2S/c1-8-10(9(2)19-15(20)12(8)7-18)6-11-13(16)4-3-5-14(11)17/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyDLVBTRXKJOAQBV-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.62
Rot. Bonds2

About 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 43811096) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID43811096
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2S/c1-8-10(9(2)19-15(20)12(8)7-18)6-11-13(16)4-3-5-14(11)17/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyDLVBTRXKJOAQBV-UHFFFAOYSA-N
XLogP4.62
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.62
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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Related Compounds

Pyridine-3-carbonitrile, 5-(2,4-dichlorobenzyl)-4,6-dimethyl-2-mercapto-
CID 2805627
5-Benzyl-4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile
CID 747842
4-(4-Chlorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 854325
6-Amino-4-(2-chlorophenyl)-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitrile
CID 829685
4-(2-CL-6-Fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarbonitrile
CID 854660
4-(2-Chlorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 690032
4-(4-Chloro-phenyl)-2-thioxo-2,5,6,7-tetrahydro-1h-cyclopenta[b]pyridine-3-carbonitrile
CID 5254047
3-(2-Chloro-6-fluorophenyl)-2-cyano-2-propenethioamide
CID 973709
Byxxshmaizftrs-uhfffaoysa-
CID 13297330
Ignmmcvyzrcukv-uhfffaoysa-
CID 13297331
4-(2-Chloro-4-fluorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile
CID 24212885
4-(2-Chloro-4-fluorophenyl)-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
CID 57992515

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 43811096) is 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is DLVBTRXKJOAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-8-10(9(2)19-15(20)12(8)7-18)6-11-13(16)4-3-5-14(11)17/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 306.79 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 43811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).