2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile

C17H10Cl2FN3S — CID 5208796

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2FN3S/c18-15-2-1-3-16(19)14(15)10-24-17(11(8-21)9-22)23-13-6-4-12(20)5-7-13/h1-7,23H,10H2
InChIKeyIGYPXQNZOQKKOD-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.74
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile

2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile (PubChem CID 5208796) has the molecular formula C17H10Cl2FN3S and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
PubChem CID5208796
Molecular FormulaC17H10Cl2FN3S
Molecular Weight378.26 g/mol
Exact Mass377.00
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(F)cc1)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2FN3S/c18-15-2-1-3-16(19)14(15)10-24-17(11(8-21)9-22)23-13-6-4-12(20)5-7-13/h1-7,23H,10H2
InChIKeyIGYPXQNZOQKKOD-UHFFFAOYSA-N
XLogP5.74
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.74
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-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5117412
2-[(2,6-dichlorophenyl)methylsulfanyl-(2-fluoroanilino)methylidene]propanedinitrile
CID 5120065
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 22302089
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31181878
(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
CID 20849747
4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7309260
2-(2,6-dichloroanilino)-N-(4-fluorophenyl)acetamide
CID 65469582
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
CID 12816884
N-(4-butylphenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 4240546
[[anilino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]amino]methylidene-dimethylazanium
CID 2764720
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile (CID 5208796) is 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
The InChIKey is IGYPXQNZOQKKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN3S/c18-15-2-1-3-16(19)14(15)10-24-17(11(8-21)9-22)23-13-6-4-12(20)5-7-13/h1-7,23H,10H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile?
2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile has a molecular weight of 378.26 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 5208796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).