3-(3,4-diaminophenyl)thiophene-2-carbonitrile

C11H9N3S — CID 154098369

IUPAC3-(3,4-diaminophenyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1-c1ccc(N)c(N)c1
InChIInChI=1S/C11H9N3S/c12-6-11-8(3-4-15-11)7-1-2-9(13)10(14)5-7/h1-5H,13-14H2
InChIKeyGRAHHKSPEQBHLU-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.45
Rot. Bonds1

About 3-(3,4-diaminophenyl)thiophene-2-carbonitrile

3-(3,4-diaminophenyl)thiophene-2-carbonitrile (PubChem CID 154098369) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(3,4-diaminophenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(3,4-diaminophenyl)thiophene-2-carbonitrile
PubChem CID154098369
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-(3,4-diaminophenyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1-c1ccc(N)c(N)c1
InChIInChI=1S/C11H9N3S/c12-6-11-8(3-4-15-11)7-1-2-9(13)10(14)5-7/h1-5H,13-14H2
InChIKeyGRAHHKSPEQBHLU-UHFFFAOYSA-N
XLogP2.45
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diaminophenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-(3,4-diaminophenyl)thiophene-2-carbonitrile (CID 154098369) is 3-(3,4-diaminophenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-(3,4-diaminophenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-(3,4-diaminophenyl)thiophene-2-carbonitrile is N#Cc1sccc1-c1ccc(N)c(N)c1.
What is the InChIKey of 3-(3,4-diaminophenyl)thiophene-2-carbonitrile?
The InChIKey is GRAHHKSPEQBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-6-11-8(3-4-15-11)7-1-2-9(13)10(14)5-7/h1-5H,13-14H2.
What are the key properties of 3-(3,4-diaminophenyl)thiophene-2-carbonitrile?
3-(3,4-diaminophenyl)thiophene-2-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diaminophenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 154098369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).