[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

C14H18N3O3S2+ — CID 9457396

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3S2/c1-15-6-8-16(9-7-15)14(21)22-10-13(18)11-2-4-12(5-3-11)17(19)20/h2-5H,6-10H2,1H3/p+1
InChIKeyQXLRKDLCPSBUEU-UHFFFAOYSA-O
MW340.45 g/mol
LogP0.63
Rot. Bonds4

About [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9457396) has the molecular formula C14H18N3O3S2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9457396
Molecular FormulaC14H18N3O3S2+
Molecular Weight340.45 g/mol
Exact Mass340.08
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3S2/c1-15-6-8-16(9-7-15)14(21)22-10-13(18)11-2-4-12(5-3-11)17(19)20/h2-5H,6-10H2,1H3/p+1
InChIKeyQXLRKDLCPSBUEU-UHFFFAOYSA-O
XLogP0.63
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
N-(4-methylpiperazin-4-ium-1-yl)-2-(4-nitrophenyl)acetamide
CID 7893090
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 895934
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (CID 9457396) is [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(C(=S)SCC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is QXLRKDLCPSBUEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3S2/c1-15-6-8-16(9-7-15)14(21)22-10-13(18)11-2-4-12(5-3-11)17(19)20/h2-5H,6-10H2,1H3/p+1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 340.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9457396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).