4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile

C22H20N2S — CID 57326882

IUPAC4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2S/c23-15-16-25-22(19-7-3-1-4-8-19,20-9-5-2-6-10-20)21-13-11-18(17-24)12-14-21/h1-14H,15-16,23H2
InChIKeyLFVHQSBGAGMENX-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.54
Rot. Bonds6

About 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile

4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile (PubChem CID 57326882) has the molecular formula C22H20N2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile
PubChem CID57326882
Molecular FormulaC22H20N2S
Molecular Weight344.48 g/mol
Exact Mass344.13
IUPAC Name4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2S/c23-15-16-25-22(19-7-3-1-4-8-19,20-9-5-2-6-10-20)21-13-11-18(17-24)12-14-21/h1-14H,15-16,23H2
InChIKeyLFVHQSBGAGMENX-UHFFFAOYSA-N
XLogP4.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile?
The IUPAC name of 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile (CID 57326882) is 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile?
The canonical SMILES for 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile is N#Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile?
The InChIKey is LFVHQSBGAGMENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S/c23-15-16-25-22(19-7-3-1-4-8-19,20-9-5-2-6-10-20)21-13-11-18(17-24)12-14-21/h1-14H,15-16,23H2.
What are the key properties of 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile?
4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile has a molecular weight of 344.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethylsulfanyl(diphenyl)methyl]benzonitrile is sourced from PubChem (CID 57326882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).