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

C16H9BrN2OS — CID 14434143

IUPAC6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(-c2ccc(Br)cc2)[nH]c1=S
InChIInChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-20-15)13(9-18)16(21)19-14/h1-8H,(H,19,21)
InChIKeyDOHYIWFGMQFTSU-UHFFFAOYSA-N
MW357.23 g/mol
LogP5.31
Rot. Bonds2

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

6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 14434143) has the molecular formula C16H9BrN2OS and a molecular weight of 357.23 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID14434143
Molecular FormulaC16H9BrN2OS
Molecular Weight357.23 g/mol
Exact Mass355.96
IUPAC Name6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(-c2ccc(Br)cc2)[nH]c1=S
InChIInChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-20-15)13(9-18)16(21)19-14/h1-8H,(H,19,21)
InChIKeyDOHYIWFGMQFTSU-UHFFFAOYSA-N
XLogP5.31
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.23
LogP ≤ 55.31
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-(4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 35212451
6-cyclopropyl-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 4656493
6-(4-bromophenyl)-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 3592081
4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 18524281
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile
CID 15665198
4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 53337836
6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine
CID 16644563
2-fluoro-6-(furan-2-yl)benzonitrile
CID 114898559
2,3-dichloro-6-(furan-2-yl)benzonitrile
CID 168528808
2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
CID 143568655
2-amino-4-(furan-2-yl)furan-3-carbonitrile
CID 22145328

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 14434143) is 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccco2)cc(-c2ccc(Br)cc2)[nH]c1=S.
What is the InChIKey of 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is DOHYIWFGMQFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-20-15)13(9-18)16(21)19-14/h1-8H,(H,19,21).
What are the key properties of 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 357.23 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 14434143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).