2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione

C20H23N2S+ — CID 142723501

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione
SMILESS=C(C[N+]12CCN(CC1)CC2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23N2S/c23-20(16-22-13-10-21(11-14-22)12-15-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9H,10-16H2/q+1
InChIKeySBRXKWHRXARLAK-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione (PubChem CID 142723501) has the molecular formula C20H23N2S+ and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione
PubChem CID142723501
Molecular FormulaC20H23N2S+
Molecular Weight323.49 g/mol
Exact Mass323.16
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione
SMILESS=C(C[N+]12CCN(CC1)CC2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23N2S/c23-20(16-22-13-10-21(11-14-22)12-15-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9H,10-16H2/q+1
InChIKeySBRXKWHRXARLAK-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide
CID 142723500
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide
CID 160649337
1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
CID 88682976
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 8717211
1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 134964095
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1,3-diphenylpropane-1,3-dithione
CID 23346868
(E)-N-(aziridin-1-yl)-1-(4-phenylphenyl)ethanimine
CID 138969794
2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione (CID 142723501) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione is S=C(C[N+]12CCN(CC1)CC2)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione?
The InChIKey is SBRXKWHRXARLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2S/c23-20(16-22-13-10-21(11-14-22)12-15-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9H,10-16H2/q+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione has a molecular weight of 323.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione is sourced from PubChem (CID 142723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).