2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile

C11H7F2N3S — CID 26486657

IUPAC2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1SC(F)F
InChIInChI=1S/C11H7F2N3S/c12-11(13)17-10-4-2-1-3-9(10)16-7-8(5-14)6-15/h1-4,7,11,16H
InChIKeyLRMIAFDWYLSJHM-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.34
Rot. Bonds4

About 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile

2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile (PubChem CID 26486657) has the molecular formula C11H7F2N3S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile
PubChem CID26486657
Molecular FormulaC11H7F2N3S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1SC(F)F
InChIInChI=1S/C11H7F2N3S/c12-11(13)17-10-4-2-1-3-9(10)16-7-8(5-14)6-15/h1-4,7,11,16H
InChIKeyLRMIAFDWYLSJHM-UHFFFAOYSA-N
XLogP3.34
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile (CID 26486657) is 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1SC(F)F.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile?
The InChIKey is LRMIAFDWYLSJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3S/c12-11(13)17-10-4-2-1-3-9(10)16-7-8(5-14)6-15/h1-4,7,11,16H.
What are the key properties of 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile?
2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile has a molecular weight of 251.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 26486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).