3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile

C12H15BrN2S — CID 102817397

IUPAC3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
SMILESCSCCCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2S/c1-16-5-3-2-4-15-12-7-10(9-14)6-11(13)8-12/h6-8,15H,2-5H2,1H3
InChIKeyHKRRABWQFHCTGE-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.88
Rot. Bonds6

About 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile

3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile (PubChem CID 102817397) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
PubChem CID102817397
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
SMILESCSCCCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2S/c1-16-5-3-2-4-15-12-7-10(9-14)6-11(13)8-12/h6-8,15H,2-5H2,1H3
InChIKeyHKRRABWQFHCTGE-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
CID 102817362
3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 106428658
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 102822321
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile (CID 102817397) is 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile is CSCCCCNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile?
The InChIKey is HKRRABWQFHCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-16-5-3-2-4-15-12-7-10(9-14)6-11(13)8-12/h6-8,15H,2-5H2,1H3.
What are the key properties of 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile?
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile has a molecular weight of 299.24 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile is sourced from PubChem (CID 102817397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).