3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile

C12H7FN4S — CID 911873

IUPAC3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(Nc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C12H7FN4S/c13-7-1-3-8(4-2-7)17-12-9(5-14)11(16)10(6-15)18-12/h1-4,17H,16H2
InChIKeyYYKUGVBHIRLECU-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.96
Rot. Bonds2

About 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile

3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile (PubChem CID 911873) has the molecular formula C12H7FN4S and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile
PubChem CID911873
Molecular FormulaC12H7FN4S
Molecular Weight258.28 g/mol
Exact Mass258.04
IUPAC Name3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(Nc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C12H7FN4S/c13-7-1-3-8(4-2-7)17-12-9(5-14)11(16)10(6-15)18-12/h1-4,17H,16H2
InChIKeyYYKUGVBHIRLECU-UHFFFAOYSA-N
XLogP2.96
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile (CID 911873) is 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile is N#Cc1sc(Nc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile?
The InChIKey is YYKUGVBHIRLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4S/c13-7-1-3-8(4-2-7)17-12-9(5-14)11(16)10(6-15)18-12/h1-4,17H,16H2.
What are the key properties of 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile?
3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluoroanilino)thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 911873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).