2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile

C12H9FN2S — CID 3855543

IUPAC2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile
SMILESCc1sc(N)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C12H9FN2S/c1-7-11(10(6-14)12(15)16-7)8-2-4-9(13)5-3-8/h2-5H,15H2,1H3
InChIKeyWCNNDHIDZAOFKG-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.32
Rot. Bonds1

About 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile

2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile (PubChem CID 3855543) has the molecular formula C12H9FN2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile
PubChem CID3855543
Molecular FormulaC12H9FN2S
Molecular Weight232.28 g/mol
Exact Mass232.05
IUPAC Name2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile
SMILESCc1sc(N)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C12H9FN2S/c1-7-11(10(6-14)12(15)16-7)8-2-4-9(13)5-3-8/h2-5H,15H2,1H3
InChIKeyWCNNDHIDZAOFKG-UHFFFAOYSA-N
XLogP3.32
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile (CID 3855543) is 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile is Cc1sc(N)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile?
The InChIKey is WCNNDHIDZAOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S/c1-7-11(10(6-14)12(15)16-7)8-2-4-9(13)5-3-8/h2-5H,15H2,1H3.
What are the key properties of 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile?
2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 3855543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).