3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile

C17H24N2S — CID 63120185

IUPAC3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
SMILESCCNC(C#N)(CSCC1CCCC1)c1ccccc1
InChIInChI=1S/C17H24N2S/c1-2-19-17(13-18,16-10-4-3-5-11-16)14-20-12-15-8-6-7-9-15/h3-5,10-11,15,19H,2,6-9,12,14H2,1H3
InChIKeyQFCFHHZSYSLNJA-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.94
Rot. Bonds7

About 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile

3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile (PubChem CID 63120185) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
PubChem CID63120185
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
SMILESCCNC(C#N)(CSCC1CCCC1)c1ccccc1
InChIInChI=1S/C17H24N2S/c1-2-19-17(13-18,16-10-4-3-5-11-16)14-20-12-15-8-6-7-9-15/h3-5,10-11,15,19H,2,6-9,12,14H2,1H3
InChIKeyQFCFHHZSYSLNJA-UHFFFAOYSA-N
XLogP3.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile (CID 63120185) is 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile is CCNC(C#N)(CSCC1CCCC1)c1ccccc1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile?
The InChIKey is QFCFHHZSYSLNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-19-17(13-18,16-10-4-3-5-11-16)14-20-12-15-8-6-7-9-15/h3-5,10-11,15,19H,2,6-9,12,14H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile?
3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile has a molecular weight of 288.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 63120185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).