4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile

C12H9ClN2S — CID 43681526

IUPAC4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccs1
InChIInChI=1S/C12H9ClN2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-16-11/h1-6,15H,8H2
InChIKeyVTZSJZSHXAWRRD-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.89
Rot. Bonds3

About 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile

4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile (PubChem CID 43681526) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
PubChem CID43681526
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC Name4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccs1
InChIInChI=1S/C12H9ClN2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-16-11/h1-6,15H,8H2
InChIKeyVTZSJZSHXAWRRD-UHFFFAOYSA-N
XLogP3.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
CID 64689295
5-chloro-2-methylsulfanyl-N-(thiophen-2-ylmethyl)aniline
CID 115744120
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
CID 43780568
4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzonitrile
CID 60780223
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile (CID 43681526) is 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCc1cccs1.
What is the InChIKey of 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile?
The InChIKey is VTZSJZSHXAWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-16-11/h1-6,15H,8H2.
What are the key properties of 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile?
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile has a molecular weight of 248.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 43681526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).