2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile

C15H22N2S — CID 106805278

IUPAC2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
SMILESCCC(C#N)(CCCSc1cccc(C)c1)NC
InChIInChI=1S/C15H22N2S/c1-4-15(12-16,17-3)9-6-10-18-14-8-5-7-13(2)11-14/h5,7-8,11,17H,4,6,9-10H2,1-3H3
InChIKeyYNIKOHSTXYQSNE-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.76
Rot. Bonds7

About 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile

2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile (PubChem CID 106805278) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
PubChem CID106805278
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
SMILESCCC(C#N)(CCCSc1cccc(C)c1)NC
InChIInChI=1S/C15H22N2S/c1-4-15(12-16,17-3)9-6-10-18-14-8-5-7-13(2)11-14/h5,7-8,11,17H,4,6,9-10H2,1-3H3
InChIKeyYNIKOHSTXYQSNE-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.76
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

4-((3-Methylphenyl)thio)piperidine hydrochloride
CID 24212915
4-[(3-Methylphenyl)thio]piperidine
CID 24212916
N'-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 11229845
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-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386378
N-propyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386379
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
CID 61386391
2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]propan-2-amine
CID 61386392
5-(2,5-Difluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 61919696
5-(2,5-Difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanenitrile
CID 61919697

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile (CID 106805278) is 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile is CCC(C#N)(CCCSc1cccc(C)c1)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile?
The InChIKey is YNIKOHSTXYQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-15(12-16,17-3)9-6-10-18-14-8-5-7-13(2)11-14/h5,7-8,11,17H,4,6,9-10H2,1-3H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile?
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile is sourced from PubChem (CID 106805278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).