6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C19H13BrN2OS — CID 35212451

IUPAC6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C19H13BrN2OS/c1-23-15-8-4-12(5-9-15)16-10-18(22-19(24)17(16)11-21)13-2-6-14(20)7-3-13/h2-10H,1H3,(H,22,24)
InChIKeyLSWJKIWHXJFCMP-UHFFFAOYSA-N
MW397.30 g/mol
LogP5.72
Rot. Bonds3

About 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 35212451) has the molecular formula C19H13BrN2OS and a molecular weight of 397.30 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID35212451
Molecular FormulaC19H13BrN2OS
Molecular Weight397.30 g/mol
Exact Mass395.99
IUPAC Name6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C19H13BrN2OS/c1-23-15-8-4-12(5-9-15)16-10-18(22-19(24)17(16)11-21)13-2-6-14(20)7-3-13/h2-10H,1H3,(H,22,24)
InChIKeyLSWJKIWHXJFCMP-UHFFFAOYSA-N
XLogP5.72
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 55.72
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-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 14434143
4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656714
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
4-(4-methoxyphenyl)-2-oxo-6-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 11493199
6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 3592081
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
6-(4-methoxyphenyl)-2-oxo-4-pyridin-3-yl-1H-pyridine-3-carbonitrile
CID 724369
4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 18524281
5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888077
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 35212451) is 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(Br)cc3)[nH]c(=S)c2C#N)cc1.
What is the InChIKey of 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is LSWJKIWHXJFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2OS/c1-23-15-8-4-12(5-9-15)16-10-18(22-19(24)17(16)11-21)13-2-6-14(20)7-3-13/h2-10H,1H3,(H,22,24).
What are the key properties of 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 397.30 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 35212451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).