2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile

C19H14N4S — CID 168606776

IUPAC2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(Sc2ccccc2NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C19H14N4S/c1-13-7-8-18(14(2)9-13)24-19-6-4-3-5-16(19)23-17(12-22)15(10-20)11-21/h3-9,23H,1-2H3
InChIKeyYOEAEUSDRZZVSO-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.69
Rot. Bonds4

About 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile

2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606776) has the molecular formula C19H14N4S and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606776
Molecular FormulaC19H14N4S
Molecular Weight330.42 g/mol
Exact Mass330.09
IUPAC Name2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(Sc2ccccc2NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C19H14N4S/c1-13-7-8-18(14(2)9-13)24-19-6-4-3-5-16(19)23-17(12-22)15(10-20)11-21/h3-9,23H,1-2H3
InChIKeyYOEAEUSDRZZVSO-UHFFFAOYSA-N
XLogP4.69
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
N-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 126602009
2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168607632
N-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide;ethane
CID 145260626
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
tert-butyl N-[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)carbamate
CID 126602025
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate
CID 126602088
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile (CID 168606776) is 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile is Cc1ccc(Sc2ccccc2NC(C#N)=C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is YOEAEUSDRZZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4S/c1-13-7-8-18(14(2)9-13)24-19-6-4-3-5-16(19)23-17(12-22)15(10-20)11-21/h3-9,23H,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile?
2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 330.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).