2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile

C15H12BrClN2S — CID 107620387

IUPAC2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(Nc2ccc(Br)c(Cl)c2)c1C#N
InChIInChI=1S/C15H12BrClN2S/c1-2-20-15-5-3-4-14(11(15)9-18)19-10-6-7-12(16)13(17)8-10/h3-8,19H,2H2,1H3
InChIKeyWHXOHBFUPFNTOV-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.83
Rot. Bonds4

About 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile

2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile (PubChem CID 107620387) has the molecular formula C15H12BrClN2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
PubChem CID107620387
Molecular FormulaC15H12BrClN2S
Molecular Weight367.70 g/mol
Exact Mass365.96
IUPAC Name2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(Nc2ccc(Br)c(Cl)c2)c1C#N
InChIInChI=1S/C15H12BrClN2S/c1-2-20-15-5-3-4-14(11(15)9-18)19-10-6-7-12(16)13(17)8-10/h3-8,19H,2H2,1H3
InChIKeyWHXOHBFUPFNTOV-UHFFFAOYSA-N
XLogP5.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
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2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
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2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
CID 104778816
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-ethylsulfanylbenzonitrile
CID 107463239
2-(3-chloro-4-fluoroanilino)-6-fluorobenzonitrile
CID 78911086
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
CID 114257443
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
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2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile (CID 107620387) is 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile is CCSc1cccc(Nc2ccc(Br)c(Cl)c2)c1C#N.
What is the InChIKey of 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile?
The InChIKey is WHXOHBFUPFNTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2S/c1-2-20-15-5-3-4-14(11(15)9-18)19-10-6-7-12(16)13(17)8-10/h3-8,19H,2H2,1H3.
What are the key properties of 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile?
2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile has a molecular weight of 367.70 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 107620387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).