2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile

C17H11F2N3S — CID 3849818

IUPAC2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C17H11F2N3S/c18-14-3-1-12(2-4-14)11-23-17(13(9-20)10-21)22-16-7-5-15(19)6-8-16/h1-8,22H,11H2
InChIKeyBLLFIBGRUPDBRG-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.57
Rot. Bonds5

About 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile

2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (PubChem CID 3849818) has the molecular formula C17H11F2N3S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
PubChem CID3849818
Molecular FormulaC17H11F2N3S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C17H11F2N3S/c18-14-3-1-12(2-4-14)11-23-17(13(9-20)10-21)22-16-7-5-15(19)6-8-16/h1-8,22H,11H2
InChIKeyBLLFIBGRUPDBRG-UHFFFAOYSA-N
XLogP4.57
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.57
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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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5117412
2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5208796
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660446
(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257450
3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile
CID 131858572
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
2-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 60778732
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
CID 154606108
carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
CID 160563627
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The IUPAC name of 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (CID 3849818) is 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The InChIKey is BLLFIBGRUPDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3S/c18-14-3-1-12(2-4-14)11-23-17(13(9-20)10-21)22-16-7-5-15(19)6-8-16/h1-8,22H,11H2.
What are the key properties of 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile has a molecular weight of 327.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is sourced from PubChem (CID 3849818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).