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

C17H11BrFN3S — CID 1258633

IUPAC2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(Br)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C17H11BrFN3S/c18-14-3-7-16(8-4-14)22-17(13(9-20)10-21)23-11-12-1-5-15(19)6-2-12/h1-8,22H,11H2
InChIKeyBOISFDFYGBPMCV-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.19
Rot. Bonds5

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

2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (PubChem CID 1258633) has the molecular formula C17H11BrFN3S and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
PubChem CID1258633
Molecular FormulaC17H11BrFN3S
Molecular Weight388.27 g/mol
Exact Mass386.98
IUPAC Name2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(Br)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C17H11BrFN3S/c18-14-3-7-16(8-4-14)22-17(13(9-20)10-21)23-11-12-1-5-15(19)6-2-12/h1-8,22H,11H2
InChIKeyBOISFDFYGBPMCV-UHFFFAOYSA-N
XLogP5.19
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.19
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-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (CID 1258633) is 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc(Br)cc1)SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The InChIKey is BOISFDFYGBPMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN3S/c18-14-3-7-16(8-4-14)22-17(13(9-20)10-21)23-11-12-1-5-15(19)6-2-12/h1-8,22H,11H2.
What are the key properties of 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile has a molecular weight of 388.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is sourced from PubChem (CID 1258633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).