4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile

C28H28N4S — CID 19707478

IUPAC4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H28N4S/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
InChIKeyXYLKCEJPBKWBSJ-UHFFFAOYSA-N
MW452.63 g/mol
LogP6.76
Rot. Bonds10

About 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 19707478) has the molecular formula C28H28N4S and a molecular weight of 452.63 g/mol. Its IUPAC name is 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID19707478
Molecular FormulaC28H28N4S
Molecular Weight452.63 g/mol
Exact Mass452.20
IUPAC Name4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H28N4S/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
InChIKeyXYLKCEJPBKWBSJ-UHFFFAOYSA-N
XLogP6.76
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 19707478) is 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile is CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is XYLKCEJPBKWBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4S/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3.
What are the key properties of 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 452.63 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(N-butyl-4-phenylsulfanylanilino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 19707478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).