2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile

C16H23N3S — CID 114536901

IUPAC2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
SMILESCCSc1cccc(N2CC(C)N(C)C(C)C2)c1C#N
InChIInChI=1S/C16H23N3S/c1-5-20-16-8-6-7-15(14(16)9-17)19-10-12(2)18(4)13(3)11-19/h6-8,12-13H,5,10-11H2,1-4H3
InChIKeyBPFAQXXIUDNVSQ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.20
Rot. Bonds3

About 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile

2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile (PubChem CID 114536901) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
PubChem CID114536901
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
SMILESCCSc1cccc(N2CC(C)N(C)C(C)C2)c1C#N
InChIInChI=1S/C16H23N3S/c1-5-20-16-8-6-7-15(14(16)9-17)19-10-12(2)18(4)13(3)11-19/h6-8,12-13H,5,10-11H2,1-4H3
InChIKeyBPFAQXXIUDNVSQ-UHFFFAOYSA-N
XLogP3.20
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
CID 104977615
2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile
CID 114409996
2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102883409
1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
CID 114650795
2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
CID 116634724
2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
2-ethylsulfanyl-6-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495528
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385621
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114961605
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 113385503

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile (CID 114536901) is 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile is CCSc1cccc(N2CC(C)N(C)C(C)C2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The InChIKey is BPFAQXXIUDNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-5-20-16-8-6-7-15(14(16)9-17)19-10-12(2)18(4)13(3)11-19/h6-8,12-13H,5,10-11H2,1-4H3.
What are the key properties of 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile has a molecular weight of 289.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114536901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).