[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate

C18H18N2O2S — CID 151297643

IUPAC[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate
SMILESCSc1cccc(C(COC(C)=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13(21)22-12-18(15-4-3-5-17(10-15)23-2)20-16-8-6-14(11-19)7-9-16/h3-10,18,20H,12H2,1-2H3
InChIKeyOBTABCSSJLEWJG-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.00
Rot. Bonds6

About [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate

[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate (PubChem CID 151297643) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate
PubChem CID151297643
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate
SMILESCSc1cccc(C(COC(C)=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13(21)22-12-18(15-4-3-5-17(10-15)23-2)20-16-8-6-14(11-19)7-9-16/h3-10,18,20H,12H2,1-2H3
InChIKeyOBTABCSSJLEWJG-UHFFFAOYSA-N
XLogP4.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
CID 151696036
[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
CID 150784043
N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 108519404
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile
CID 54451544
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
5-cyano-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 63719298

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate (CID 151297643) is [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate is CSc1cccc(C(COC(C)=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate?
The InChIKey is OBTABCSSJLEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13(21)22-12-18(15-4-3-5-17(10-15)23-2)20-16-8-6-14(11-19)7-9-16/h3-10,18,20H,12H2,1-2H3.
What are the key properties of [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate?
[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate has a molecular weight of 326.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate is sourced from PubChem (CID 151297643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).