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

C17H11ClFN3S — CID 5117412

IUPAC2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClFN3S/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
InChIKeyYMFLPYBZTGCQAU-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.08
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile (PubChem CID 5117412) has the molecular formula C17H11ClFN3S and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
PubChem CID5117412
Molecular FormulaC17H11ClFN3S
Molecular Weight343.81 g/mol
Exact Mass343.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClFN3S/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
InChIKeyYMFLPYBZTGCQAU-UHFFFAOYSA-N
XLogP5.08
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.08
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-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
CID 3849818
2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5208796
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895
2-[(2,6-dichlorophenyl)methylsulfanyl-(2-fluoroanilino)methylidene]propanedinitrile
CID 5120065
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
CID 118256646
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660446
5-[(4-chlorophenyl)sulfanylmethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 2804180

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile (CID 5117412) is 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The InChIKey is YMFLPYBZTGCQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3S/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-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile has a molecular weight of 343.81 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 5117412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).