[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C22H28N3OS2+ — CID 8694493

IUPAC[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H27N3OS2/c26-21(17-28-22(27)25-10-3-4-11-25)24-14-12-23(13-15-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-2,5-9H,3-4,10-17H2/p+1
InChIKeyHWNAWYDHMHKRRH-UHFFFAOYSA-O
MW414.62 g/mol
LogP2.18
Rot. Bonds4

About [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8694493) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8694493
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC Name[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H27N3OS2/c26-21(17-28-22(27)25-10-3-4-11-25)24-14-12-23(13-15-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-2,5-9H,3-4,10-17H2/p+1
InChIKeyHWNAWYDHMHKRRH-UHFFFAOYSA-O
XLogP2.18
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
CID 9097476
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9097510
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9398093
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790151
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8910937
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346

Frequently Asked Questions

What is the IUPAC name of [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8694493) is [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is HWNAWYDHMHKRRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS2/c26-21(17-28-22(27)25-10-3-4-11-25)24-14-12-23(13-15-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-2,5-9H,3-4,10-17H2/p+1.
What are the key properties of [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 414.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8694493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).