5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile

C13H9N3S — CID 113481571

IUPAC5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccccc2C#N)s1
InChIInChI=1S/C13H9N3S/c14-7-10-3-1-2-4-13(10)16-9-12-6-5-11(8-15)17-12/h1-6,16H,9H2
InChIKeyFJUGMCRDGVKSKN-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.10
Rot. Bonds3

About 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile

5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile (PubChem CID 113481571) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
PubChem CID113481571
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC Name5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccccc2C#N)s1
InChIInChI=1S/C13H9N3S/c14-7-10-3-1-2-4-13(10)16-9-12-6-5-11(8-15)17-12/h1-6,16H,9H2
InChIKeyFJUGMCRDGVKSKN-UHFFFAOYSA-N
XLogP3.10
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853
5-[[2-(dimethylamino)anilino]methyl]thiophene-2-carbonitrile
CID 113281796
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
5-[(2-ethylsulfanylanilino)methyl]thiophene-2-carbonitrile
CID 113268266
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
CID 115743830
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
CID 115975897
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
CID 115742776
5-[[(3-bromoquinolin-8-yl)amino]methyl]thiophene-2-carbonitrile
CID 116783421
5-[[(1,5-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carbonitrile
CID 115899681
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile (CID 113481571) is 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2ccccc2C#N)s1.
What is the InChIKey of 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is FJUGMCRDGVKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S/c14-7-10-3-1-2-4-13(10)16-9-12-6-5-11(8-15)17-12/h1-6,16H,9H2.
What are the key properties of 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile?
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 239.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 113481571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).