5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile

C13H12N2S — CID 170871522

IUPAC5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile
SMILESCN(C)c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C13H12N2S/c1-15(2)11-5-3-10(4-6-11)13-8-7-12(9-14)16-13/h3-8H,1-2H3
InChIKeyBMHKOTBIVSOXSF-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.35
Rot. Bonds2

About 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile

5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile (PubChem CID 170871522) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile
PubChem CID170871522
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile
SMILESCN(C)c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C13H12N2S/c1-15(2)11-5-3-10(4-6-11)13-8-7-12(9-14)16-13/h3-8H,1-2H3
InChIKeyBMHKOTBIVSOXSF-UHFFFAOYSA-N
XLogP3.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile (CID 170871522) is 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile is CN(C)c1ccc(-c2ccc(C#N)s2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile?
The InChIKey is BMHKOTBIVSOXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-15(2)11-5-3-10(4-6-11)13-8-7-12(9-14)16-13/h3-8H,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile?
5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 170871522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).