4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile

C15H13BrN2S — CID 107797507

IUPAC4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(c1cccs1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-12-6-5-11(9-17)13(8-12)18-15(10-3-4-10)14-2-1-7-19-14/h1-2,5-8,10,15,18H,3-4H2
InChIKeyFJOMKXLCSXTMRD-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.95
Rot. Bonds4

About 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile

4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile (PubChem CID 107797507) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
PubChem CID107797507
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(c1cccs1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-12-6-5-11(9-17)13(8-12)18-15(10-3-4-10)14-2-1-7-19-14/h1-2,5-8,10,15,18H,3-4H2
InChIKeyFJOMKXLCSXTMRD-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]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-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797499
2-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 54982930
2,6-dibromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 107597366
N-[cyclopropyl(thiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 55118586
3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline
CID 107630101
4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
CID 114901777
4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
CID 43780568
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
CID 107609695
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
N-[cyclopropyl(thiophen-2-yl)methyl]-3,4,5-trifluoroaniline
CID 62809644
N-[cyclopropyl(thiophen-2-yl)methyl]-3-fluoro-5-methylaniline
CID 79055355
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile (CID 107797507) is 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NC(c1cccs1)C1CC1.
What is the InChIKey of 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile?
The InChIKey is FJOMKXLCSXTMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-12-6-5-11(9-17)13(8-12)18-15(10-3-4-10)14-2-1-7-19-14/h1-2,5-8,10,15,18H,3-4H2.
What are the key properties of 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile?
4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 107797507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).