2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C15H13BrN2S — CID 694429

IUPAC2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H13BrN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyAULAUTWMVZMYJL-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.62
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 694429) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID694429
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H13BrN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyAULAUTWMVZMYJL-UHFFFAOYSA-N
XLogP4.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-[(4-Bromobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 3697572
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
6-(4-Bromophenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 1316704
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(3-Bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 845521
2-[(4-Bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1035851
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926
2-[(2-Bromobenzyl)sulfanyl]-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1002310
6-Methyl-2-(phenylsulfanyl)-4-(trifluoromethyl)nicotinonitrile
CID 1480202

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 694429) is 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is AULAUTWMVZMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 694429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).