4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile

C23H20N4OS — CID 170908770

IUPAC4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)nc(SCC(=O)c3ccccc3)c(C#N)c2C)cc1
InChIInChI=1S/C23H20N4OS/c1-15-9-11-19(12-10-15)26-27-22-16(2)20(13-24)23(25-17(22)3)29-14-21(28)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3/b27-26+
InChIKeyONIILFUCQRXALK-CYYJNZCTSA-N
MW400.51 g/mol
LogP6.27
Rot. Bonds6

About 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile

4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 170908770) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID170908770
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)nc(SCC(=O)c3ccccc3)c(C#N)c2C)cc1
InChIInChI=1S/C23H20N4OS/c1-15-9-11-19(12-10-15)26-27-22-16(2)20(13-24)23(25-17(22)3)29-14-21(28)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3/b27-26+
InChIKeyONIILFUCQRXALK-CYYJNZCTSA-N
XLogP6.27
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 170908775
2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone
CID 13171449
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate
CID 102479730
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
CID 138858303
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 11134893
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7489605

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile (CID 170908770) is 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile is Cc1ccc(/N=N/c2c(C)nc(SCC(=O)c3ccccc3)c(C#N)c2C)cc1.
What is the InChIKey of 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is ONIILFUCQRXALK-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-15-9-11-19(12-10-15)26-27-22-16(2)20(13-24)23(25-17(22)3)29-14-21(28)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3/b27-26+.
What are the key properties of 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 400.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 170908770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).