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

C17H12N3OS+ — CID 173156961

IUPACamino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN#Cc1cc(-c2cccs2)ccc1-c1cccc([N+](N)=O)c1
InChIInChI=1S/C17H12N3OS/c18-11-14-9-13(17-5-2-8-22-17)6-7-16(14)12-3-1-4-15(10-12)20(19)21/h1-10H,(H2,19,21)/q+1
InChIKeyCMANGNXQANFTRU-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.24
Rot. Bonds3

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

amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium (PubChem CID 173156961) has the molecular formula C17H12N3OS+ and a molecular weight of 306.37 g/mol. Its IUPAC name is amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium
PubChem CID173156961
Molecular FormulaC17H12N3OS+
Molecular Weight306.37 g/mol
Exact Mass306.07
IUPAC Nameamino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN#Cc1cc(-c2cccs2)ccc1-c1cccc([N+](N)=O)c1
InChIInChI=1S/C17H12N3OS/c18-11-14-9-13(17-5-2-8-22-17)6-7-16(14)12-3-1-4-15(10-12)20(19)21/h1-10H,(H2,19,21)/q+1
InChIKeyCMANGNXQANFTRU-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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Related Compounds

2-Amino-4-phenyl-6-thiophen-2-ylbenzonitrile
CID 44572417
2-Amino-4-phenyl-6-thiophen-2-ylbenzene-1,3-dicarbonitrile
CID 360778
Amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
CID 173152042
4-[4-(3-Aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 69252500
4-Amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile
CID 69253532
5-Amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile
CID 69254865
5-(3-Aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile
CID 69303540
2-[4-(3-Aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile
CID 87753029
2-[4-(3-Aminothiophen-2-yl)phenyl]-4-nitrobenzonitrile
CID 87753892
4-(4-Nitrophenyl)benzonitrile;thiophene-3-carbonitrile
CID 161182975
Amino-[3-cyano-4-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
CID 173151726
Amino-[4-cyano-3-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
CID 173151986

Frequently Asked Questions

What is the IUPAC name of amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The IUPAC name of amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium (CID 173156961) is amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium.
What is the SMILES notation for amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The canonical SMILES for amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium is N#Cc1cc(-c2cccs2)ccc1-c1cccc([N+](N)=O)c1.
What is the InChIKey of amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The InChIKey is CMANGNXQANFTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N3OS/c18-11-14-9-13(17-5-2-8-22-17)6-7-16(14)12-3-1-4-15(10-12)20(19)21/h1-10H,(H2,19,21)/q+1.
What are the key properties of amino-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
amino-[3-(2-cyano-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-[3-(2-cyano-4-thiophen-2-ylphenyl)phenyl]-oxoazanium is sourced from PubChem (CID 173156961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).