4-amino-3-(2-bromophenyl)sulfanylbenzonitrile

C13H9BrN2S — CID 113444406

IUPAC4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(N)c(Sc2ccccc2Br)c1
InChIInChI=1S/C13H9BrN2S/c14-10-3-1-2-4-12(10)17-13-7-9(8-15)5-6-11(13)16/h1-7H,16H2
InChIKeyZEELGOIODJTMQE-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.05
Rot. Bonds2

About 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile

4-amino-3-(2-bromophenyl)sulfanylbenzonitrile (PubChem CID 113444406) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
PubChem CID113444406
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(N)c(Sc2ccccc2Br)c1
InChIInChI=1S/C13H9BrN2S/c14-10-3-1-2-4-12(10)17-13-7-9(8-15)5-6-11(13)16/h1-7H,16H2
InChIKeyZEELGOIODJTMQE-UHFFFAOYSA-N
XLogP4.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)sulfanyl-4-fluoroaniline
CID 62378377
2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523
4-amino-3-(2-bromophenyl)sulfanylbenzoic acid
CID 82795924
2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
CID 114884190
4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
CID 104713304
6-(2-bromophenyl)sulfanylpyridine-3-carbonitrile
CID 43236174
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
CID 90798884
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
CID 10638751
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile (CID 113444406) is 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile is N#Cc1ccc(N)c(Sc2ccccc2Br)c1.
What is the InChIKey of 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile?
The InChIKey is ZEELGOIODJTMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-10-3-1-2-4-12(10)17-13-7-9(8-15)5-6-11(13)16/h1-7H,16H2.
What are the key properties of 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile?
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile has a molecular weight of 305.20 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-bromophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 113444406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).