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

C15H12Cl2N2S — CID 2805627

IUPAC5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-8-12(9(2)19-15(20)13(8)7-18)5-10-3-4-11(16)6-14(10)17/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyREZGJSVTYVDQFX-UHFFFAOYSA-N
MW323.25 g/mol
LogP5.13
Rot. Bonds2

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

5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 2805627) has the molecular formula C15H12Cl2N2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID2805627
Molecular FormulaC15H12Cl2N2S
Molecular Weight323.25 g/mol
Exact Mass322.01
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-8-12(9(2)19-15(20)13(8)7-18)5-10-3-4-11(16)6-14(10)17/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyREZGJSVTYVDQFX-UHFFFAOYSA-N
XLogP5.13
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 55.13
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

4-(4-Chlorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 854325
(E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 712116
3-(2,4-Dichlorophenyl)-2-cyanothioacrylamide
CID 2737937
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
4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 749433
4-(2-Chlorophenyl)-2-thioxo-2,5,6,7,8,9-hexahydro-1h-cyclohepta[b]pyridine-3-carbonitrile
CID 4158525
N-tert-butyl-2-(2,4-dichlorophenyl)ethanethioamide
CID 176426113
4-(4-Chlorophenyl)-2-thioxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 4178214
5-[(2-chloro-6-fluorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 43811096
4-(2-chloro-6-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 84437067
(Z)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 712119

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 2805627) is 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is REZGJSVTYVDQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S/c1-8-12(9(2)19-15(20)13(8)7-18)5-10-3-4-11(16)6-14(10)17/h3-4,6H,5H2,1-2H3,(H,19,20).
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 323.25 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2805627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).