6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

C26H19BrN2OS — CID 3592081

IUPAC6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccccc1COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=S)c1C#N
InChIInChI=1S/C26H19BrN2OS/c1-17-6-2-3-7-19(17)16-30-25-9-5-4-8-21(25)22-14-24(29-26(31)23(22)15-28)18-10-12-20(27)13-11-18/h2-14H,16H2,1H3,(H,29,31)
InChIKeyIOEIMTZIUWPNPE-UHFFFAOYSA-N
MW487.42 g/mol
LogP7.60
Rot. Bonds5

About 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 3592081) has the molecular formula C26H19BrN2OS and a molecular weight of 487.42 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID3592081
Molecular FormulaC26H19BrN2OS
Molecular Weight487.42 g/mol
Exact Mass486.04
IUPAC Name6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccccc1COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=S)c1C#N
InChIInChI=1S/C26H19BrN2OS/c1-17-6-2-3-7-19(17)16-30-25-9-5-4-8-21(25)22-14-24(29-26(31)23(22)15-28)18-10-12-20(27)13-11-18/h2-14H,16H2,1H3,(H,29,31)
InChIKeyIOEIMTZIUWPNPE-UHFFFAOYSA-N
XLogP7.60
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-(4-bromophenyl)-4-(2-ethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656979
4-(4-bromophenyl)-6-[4-[(4-fluorophenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 172456855
5-bromo-N-[(2-methylphenyl)methyl]-2-phenylmethoxybenzenecarbothioamide
CID 125589332
4-[(4-bromophenyl)methoxy]-N-[(2-methylphenyl)methyl]benzenecarbothioamide
CID 125589637
6-(4-Bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione
CID 131864257

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 3592081) is 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1ccccc1COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=S)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is IOEIMTZIUWPNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2OS/c1-17-6-2-3-7-19(17)16-30-25-9-5-4-8-21(25)22-14-24(29-26(31)23(22)15-28)18-10-12-20(27)13-11-18/h2-14H,16H2,1H3,(H,29,31).
What are the key properties of 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 487.42 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 3592081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).