4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile

C15H15BrN2S — CID 107797583

IUPAC4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile
SMILESCCc1ccc(C(C)Nc2cc(Br)ccc2C#N)s1
InChIInChI=1S/C15H15BrN2S/c1-3-13-6-7-15(19-13)10(2)18-14-8-12(16)5-4-11(14)9-17/h4-8,10,18H,3H2,1-2H3
InChIKeyUKMKMLZJVZBUSP-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.12
Rot. Bonds4

About 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile

4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile (PubChem CID 107797583) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile
PubChem CID107797583
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile
SMILESCCc1ccc(C(C)Nc2cc(Br)ccc2C#N)s1
InChIInChI=1S/C15H15BrN2S/c1-3-13-6-7-15(19-13)10(2)18-14-8-12(16)5-4-11(14)9-17/h4-8,10,18H,3H2,1-2H3
InChIKeyUKMKMLZJVZBUSP-UHFFFAOYSA-N
XLogP5.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]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

4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile (CID 107797583) is 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile is CCc1ccc(C(C)Nc2cc(Br)ccc2C#N)s1.
What is the InChIKey of 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is UKMKMLZJVZBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-3-13-6-7-15(19-13)10(2)18-14-8-12(16)5-4-11(14)9-17/h4-8,10,18H,3H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile?
4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile has a molecular weight of 335.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107797583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).