2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

C15H18N4S — CID 106105144

IUPAC2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCc2ccn(C)n2)c1C#N
InChIInChI=1S/C15H18N4S/c1-3-20-15-6-4-5-14(13(15)11-16)17-9-7-12-8-10-19(2)18-12/h4-6,8,10,17H,3,7,9H2,1-2H3
InChIKeyGPUJMOFSQJIRDP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.06
Rot. Bonds6

About 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 106105144) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID106105144
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCc2ccn(C)n2)c1C#N
InChIInChI=1S/C15H18N4S/c1-3-20-15-6-4-5-14(13(15)11-16)17-9-7-12-8-10-19(2)18-12/h4-6,8,10,17H,3,7,9H2,1-2H3
InChIKeyGPUJMOFSQJIRDP-UHFFFAOYSA-N
XLogP3.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 113385503
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-ethylsulfanylbenzonitrile
CID 107463239
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfonyl-N-[2-(1-methylpyrazol-3-yl)ethyl]aniline
CID 102846547
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
3-ethoxy-1-N-[2-(1-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 106104073

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 106105144) is 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is CCSc1cccc(NCCc2ccn(C)n2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is GPUJMOFSQJIRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-20-15-6-4-5-14(13(15)11-16)17-9-7-12-8-10-19(2)18-12/h4-6,8,10,17H,3,7,9H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 286.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106105144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).