2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile

C11H13BrN2S — CID 107276396

IUPAC2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
SMILESCSCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H13BrN2S/c1-15-6-2-5-14-10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyGIBHTWSGVVKSHD-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.49
Rot. Bonds5

About 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile

2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile (PubChem CID 107276396) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
PubChem CID107276396
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
SMILESCSCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H13BrN2S/c1-15-6-2-5-14-10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyGIBHTWSGVVKSHD-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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

2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile (CID 107276396) is 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile is CSCCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile?
The InChIKey is GIBHTWSGVVKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-15-6-2-5-14-10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile?
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile has a molecular weight of 285.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile is sourced from PubChem (CID 107276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).