amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium

C17H12N3OS+ — CID 173151986

IUPACamino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN#Cc1ccc([N+](N)=O)cc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H12N3OS/c18-11-14-7-8-15(20(19)21)10-16(14)12-3-5-13(6-4-12)17-2-1-9-22-17/h1-10H,(H2,19,21)/q+1
InChIKeyFUFLLIUFRYUVPU-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.24
Rot. Bonds3

About amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium

amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium (PubChem CID 173151986) has the molecular formula C17H12N3OS+ and a molecular weight of 306.37 g/mol. Its IUPAC name is amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
PubChem CID173151986
Molecular FormulaC17H12N3OS+
Molecular Weight306.37 g/mol
Exact Mass306.07
IUPAC Nameamino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN#Cc1ccc([N+](N)=O)cc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H12N3OS/c18-11-14-7-8-15(20(19)21)10-16(14)12-3-5-13(6-4-12)17-2-1-9-22-17/h1-10H,(H2,19,21)/q+1
InChIKeyFUFLLIUFRYUVPU-UHFFFAOYSA-N
XLogP4.24
TPSA69.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The IUPAC name of amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium (CID 173151986) is amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium.
What is the SMILES notation for amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The canonical SMILES for amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium is N#Cc1ccc([N+](N)=O)cc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The InChIKey is FUFLLIUFRYUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N3OS/c18-11-14-7-8-15(20(19)21)10-16(14)12-3-5-13(6-4-12)17-2-1-9-22-17/h1-10H,(H2,19,21)/q+1.
What are the key properties of amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium has a molecular weight of 306.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium is sourced from PubChem (CID 173151986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).