4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile

C15H13BrN2S — CID 107797419

IUPAC4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H13BrN2S/c1-19-14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3
InChIKeyFQLQLESPPIFMHY-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.65
Rot. Bonds4

About 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile

4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile (PubChem CID 107797419) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
PubChem CID107797419
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H13BrN2S/c1-19-14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3
InChIKeyFQLQLESPPIFMHY-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile 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

2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
CID 107797752
N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
CID 104880146
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile (CID 107797419) is 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile is CSc1ccc(CNc2cc(Br)ccc2C#N)cc1.
What is the InChIKey of 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The InChIKey is FQLQLESPPIFMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-19-14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).