4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile

C18H11N3S — CID 69252500

IUPAC4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3sccc3N)cc2)c(C#N)c1
InChIInChI=1S/C18H11N3S/c19-10-12-1-6-16(15(9-12)11-20)13-2-4-14(5-3-13)18-17(21)7-8-22-18/h1-9H,21H2
InChIKeyWGGPBNDDCDEVHJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.41
Rot. Bonds2

About 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile

4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 69252500) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID69252500
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3sccc3N)cc2)c(C#N)c1
InChIInChI=1S/C18H11N3S/c19-10-12-1-6-16(15(9-12)11-20)13-2-4-14(5-3-13)18-17(21)7-8-22-18/h1-9H,21H2
InChIKeyWGGPBNDDCDEVHJ-UHFFFAOYSA-N
XLogP4.41
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 69252500) is 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc(-c3sccc3N)cc2)c(C#N)c1.
What is the InChIKey of 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is WGGPBNDDCDEVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S/c19-10-12-1-6-16(15(9-12)11-20)13-2-4-14(5-3-13)18-17(21)7-8-22-18/h1-9H,21H2.
What are the key properties of 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 69252500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).