2-(4-bromoanilino)-4-methylsulfanylbutanenitrile

C11H13BrN2S — CID 60988272

IUPAC2-(4-bromoanilino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2S/c1-15-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11,14H,6-7H2,1H3
InChIKeyBAOJIJFIZRVRJC-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.51
Rot. Bonds5

About 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile

2-(4-bromoanilino)-4-methylsulfanylbutanenitrile (PubChem CID 60988272) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-methylsulfanylbutanenitrile
PubChem CID60988272
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name2-(4-bromoanilino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2S/c1-15-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11,14H,6-7H2,1H3
InChIKeyBAOJIJFIZRVRJC-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromoanilino)-5-methylsulfanylpentanenitrile
CID 103089133
2-[(1-cyano-3-methylsulfanylpropyl)amino]-4-methylsulfanylbutanenitrile
CID 22908329
2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
CID 103089149
3-(4-bromoanilino)pentanenitrile
CID 43368613
4-bromo-N-(2-methylsulfanylethyl)aniline
CID 62579741
2-(4-bromoanilino)-3,3-dimethylbutanenitrile
CID 61326619
2-(4-fluoroanilino)hexanenitrile
CID 61352148
4-(1-cyanopentylamino)benzonitrile
CID 68657806
2-(4-bromo-3-fluoroanilino)pentanenitrile
CID 175278343
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
2-N-(4-bromophenyl)butane-1,2-diamine
CID 65385757
N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
CID 132573784

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile (CID 60988272) is 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile is CSCCC(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile?
The InChIKey is BAOJIJFIZRVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-15-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11,14H,6-7H2,1H3.
What are the key properties of 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile?
2-(4-bromoanilino)-4-methylsulfanylbutanenitrile has a molecular weight of 285.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 60988272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).