2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

C17H26N2S — CID 106805276

IUPAC2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1cccc(C)c1)NC(C)C
InChIInChI=1S/C17H26N2S/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3
InChIKeyDGTKGJUKIRFEHL-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.54
Rot. Bonds8

About 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106805276) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID106805276
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1cccc(C)c1)NC(C)C
InChIInChI=1S/C17H26N2S/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3
InChIKeyDGTKGJUKIRFEHL-UHFFFAOYSA-N
XLogP4.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44613452
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CID 24212915
4-[(3-Methylphenyl)thio]piperidine
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1-phenyl-3-phenylsulfanyl-N-propan-2-ylpropan-2-amine
CID 21576651
N'-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 11229845
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-1-amine
CID 60687416
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60718841
N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386346
N-propyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386379
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386391

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (CID 106805276) is 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCSc1cccc(C)c1)NC(C)C.
What is the InChIKey of 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is DGTKGJUKIRFEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3.
What are the key properties of 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 290.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106805276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).