6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile

C20H10IN3S — CID 137417046

IUPAC6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
SMILESN#Cc1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C20H10IN3S/c21-24(17-9-2-1-5-13(17)11-22)18-10-4-8-16-15-7-3-6-14(12-23)19(15)25-20(16)18/h1-10H
InChIKeyLIVSGTSGMWUEFU-UHFFFAOYSA-N
MW451.29 g/mol
LogP6.29
Rot. Bonds2

About 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile

6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile (PubChem CID 137417046) has the molecular formula C20H10IN3S and a molecular weight of 451.29 g/mol. Its IUPAC name is 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
PubChem CID137417046
Molecular FormulaC20H10IN3S
Molecular Weight451.29 g/mol
Exact Mass450.96
IUPAC Name6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
SMILESN#Cc1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C20H10IN3S/c21-24(17-9-2-1-5-13(17)11-22)18-10-4-8-16-15-7-3-6-14(12-23)19(15)25-20(16)18/h1-10H
InChIKeyLIVSGTSGMWUEFU-UHFFFAOYSA-N
XLogP6.29
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
CID 147944146
2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
CID 134528028
2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile
CID 134528060
4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
CID 137417037
9-oxothioxanthene-4-carbonitrile
CID 10657513
N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 146857713
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
CID 130866004
N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 137416442
6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
CID 137416461
6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile
CID 137416092
2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
CID 137417004

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile?
The IUPAC name of 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile (CID 137417046) is 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile?
The canonical SMILES for 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile is N#Cc1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12.
What is the InChIKey of 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile?
The InChIKey is LIVSGTSGMWUEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10IN3S/c21-24(17-9-2-1-5-13(17)11-22)18-10-4-8-16-15-7-3-6-14(12-23)19(15)25-20(16)18/h1-10H.
What are the key properties of 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile?
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile has a molecular weight of 451.29 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 137417046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).