9-aminodibenzothiophene-1-carbonitrile

C13H8N2S — CID 146518080

IUPAC9-aminodibenzothiophene-1-carbonitrile
SMILESN#Cc1cccc2sc3cccc(N)c3c12
InChIInChI=1S/C13H8N2S/c14-7-8-3-1-5-10-12(8)13-9(15)4-2-6-11(13)16-10/h1-6H,15H2
InChIKeyMHZZESMPNDCHBP-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.51
Rot. Bonds

About 9-aminodibenzothiophene-1-carbonitrile

9-aminodibenzothiophene-1-carbonitrile (PubChem CID 146518080) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 9-aminodibenzothiophene-1-carbonitrile.

Molecular Properties

Compound Name9-aminodibenzothiophene-1-carbonitrile
PubChem CID146518080
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name9-aminodibenzothiophene-1-carbonitrile
SMILESN#Cc1cccc2sc3cccc(N)c3c12
InChIInChI=1S/C13H8N2S/c14-7-8-3-1-5-10-12(8)13-9(15)4-2-6-11(13)16-10/h1-6H,15H2
InChIKeyMHZZESMPNDCHBP-UHFFFAOYSA-N
XLogP3.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
CID 130820883
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
4-amino-3-methoxy-1-benzothiophene-2-carbonitrile
CID 130961149
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
2-aminobenzonitrile;hydroiodide
CID 68879264
2-aminobenzonitrile;methane
CID 175308873
4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
CID 131554708
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
3-amino-2-hydrazinylbenzonitrile
CID 119009873
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734

Frequently Asked Questions

What is the IUPAC name of 9-aminodibenzothiophene-1-carbonitrile?
The IUPAC name of 9-aminodibenzothiophene-1-carbonitrile (CID 146518080) is 9-aminodibenzothiophene-1-carbonitrile.
What is the SMILES notation for 9-aminodibenzothiophene-1-carbonitrile?
The canonical SMILES for 9-aminodibenzothiophene-1-carbonitrile is N#Cc1cccc2sc3cccc(N)c3c12.
What is the InChIKey of 9-aminodibenzothiophene-1-carbonitrile?
The InChIKey is MHZZESMPNDCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c14-7-8-3-1-5-10-12(8)13-9(15)4-2-6-11(13)16-10/h1-6H,15H2.
What are the key properties of 9-aminodibenzothiophene-1-carbonitrile?
9-aminodibenzothiophene-1-carbonitrile has a molecular weight of 224.29 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-aminodibenzothiophene-1-carbonitrile is sourced from PubChem (CID 146518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).