2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile

C17H16FN3S — CID 143518457

IUPAC2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile
SMILESC=C(c1ccc(C#N)c(F)c1)c1ccc(NSC)cc1NC
InChIInChI=1S/C17H16FN3S/c1-11(12-4-5-13(10-19)16(18)8-12)15-7-6-14(21-22-3)9-17(15)20-2/h4-9,20-21H,1H2,2-3H3
InChIKeyBHEOCQKJZJHETF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.49
Rot. Bonds5

About 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile

2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile (PubChem CID 143518457) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile
PubChem CID143518457
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile
SMILESC=C(c1ccc(C#N)c(F)c1)c1ccc(NSC)cc1NC
InChIInChI=1S/C17H16FN3S/c1-11(12-4-5-13(10-19)16(18)8-12)15-7-6-14(21-22-3)9-17(15)20-2/h4-9,20-21H,1H2,2-3H3
InChIKeyBHEOCQKJZJHETF-UHFFFAOYSA-N
XLogP4.49
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile (CID 143518457) is 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile is C=C(c1ccc(C#N)c(F)c1)c1ccc(NSC)cc1NC.
What is the InChIKey of 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile?
The InChIKey is BHEOCQKJZJHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-11(12-4-5-13(10-19)16(18)8-12)15-7-6-14(21-22-3)9-17(15)20-2/h4-9,20-21H,1H2,2-3H3.
What are the key properties of 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile?
2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 143518457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).