4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile

C21H15IN2S — CID 137417037

IUPAC4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
SMILESCCc1cccc2c1sc1c(N(I)c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C21H15IN2S/c1-2-15-5-3-6-17-18-7-4-8-19(21(18)25-20(15)17)24(22)16-11-9-14(13-23)10-12-16/h3-12H,2H2,1H3
InChIKeyFJZVJTCPOMKLPS-UHFFFAOYSA-N
MW454.34 g/mol
LogP6.98
Rot. Bonds3

About 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile

4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile (PubChem CID 137417037) has the molecular formula C21H15IN2S and a molecular weight of 454.34 g/mol. Its IUPAC name is 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
PubChem CID137417037
Molecular FormulaC21H15IN2S
Molecular Weight454.34 g/mol
Exact Mass454.00
IUPAC Name4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
SMILESCCc1cccc2c1sc1c(N(I)c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C21H15IN2S/c1-2-15-5-3-6-17-18-7-4-8-19(21(18)25-20(15)17)24(22)16-11-9-14(13-23)10-12-16/h3-12H,2H2,1H3
InChIKeyFJZVJTCPOMKLPS-UHFFFAOYSA-N
XLogP6.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.34
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 137416442
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
CID 137417046
6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
CID 147944146
4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
N-(4-cyclohexylphenyl)-N-iodo-6-methyldibenzothiophen-4-amine
CID 137415879
ethane;4-ethyldibenzothiophene
CID 123227550
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine
CID 137416431
lithium;butane;6-ethyldibenzothiophen-4-ol
CID 87765195
N-(2-ethylphenyl)-N-methyl-6-propan-2-yldibenzothiophen-4-amine
CID 138651513
4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
CID 88561095
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile?
The IUPAC name of 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile (CID 137417037) is 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile.
What is the SMILES notation for 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile?
The canonical SMILES for 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile is CCc1cccc2c1sc1c(N(I)c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile?
The InChIKey is FJZVJTCPOMKLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2S/c1-2-15-5-3-6-17-18-7-4-8-19(21(18)25-20(15)17)24(22)16-11-9-14(13-23)10-12-16/h3-12H,2H2,1H3.
What are the key properties of 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile?
4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile has a molecular weight of 454.34 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile is sourced from PubChem (CID 137417037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).