5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile

C14H18F2N2S — CID 106805046

IUPAC5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccc(F)cc1F)NC
InChIInChI=1S/C14H18F2N2S/c1-3-14(10-17,18-2)7-4-8-19-13-6-5-11(15)9-12(13)16/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyCAZOAZTYBYFVEK-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.73
Rot. Bonds7

About 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile

5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106805046) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106805046
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccc(F)cc1F)NC
InChIInChI=1S/C14H18F2N2S/c1-3-14(10-17,18-2)7-4-8-19-13-6-5-11(15)9-12(13)16/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyCAZOAZTYBYFVEK-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile
CID 106805439
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
CID 106805224
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile (CID 106805046) is 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCSc1ccc(F)cc1F)NC.
What is the InChIKey of 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is CAZOAZTYBYFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-3-14(10-17,18-2)7-4-8-19-13-6-5-11(15)9-12(13)16/h5-6,9,18H,3-4,7-8H2,1-2H3.
What are the key properties of 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 284.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).