2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile

C15H18N2S — CID 106173597

IUPAC2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCCC2=CCCC2)c1C#N
InChIInChI=1S/C15H18N2S/c1-18-15-8-4-7-14(13(15)11-16)17-10-9-12-5-2-3-6-12/h4-5,7-8,17H,2-3,6,9-10H2,1H3
InChIKeyWWMMBPMFIORITA-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile

2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile (PubChem CID 106173597) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
PubChem CID106173597
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCCC2=CCCC2)c1C#N
InChIInChI=1S/C15H18N2S/c1-18-15-8-4-7-14(13(15)11-16)17-10-9-12-5-2-3-6-12/h4-5,7-8,17H,2-3,6,9-10H2,1H3
InChIKeyWWMMBPMFIORITA-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
4-[2-(cyclopenten-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 103844191
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
5-bromo-2-[2-(cyclopenten-1-yl)ethylamino]benzonitrile
CID 106173601
3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 84617985
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
5-[2-(cyclopenten-1-yl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 114153886
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile (CID 106173597) is 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile is CSc1cccc(NCCC2=CCCC2)c1C#N.
What is the InChIKey of 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile?
The InChIKey is WWMMBPMFIORITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-18-15-8-4-7-14(13(15)11-16)17-10-9-12-5-2-3-6-12/h4-5,7-8,17H,2-3,6,9-10H2,1H3.
What are the key properties of 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile?
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile has a molecular weight of 258.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106173597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).