[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C17H23N3OS2 — CID 744406

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C17H23N3OS2/c1-18-9-11-19(12-10-18)17(22)23-13-16(21)20-8-4-6-14-5-2-3-7-15(14)20/h2-3,5,7H,4,6,8-13H2,1H3
InChIKeyMSPDKYOAGHWTOI-UHFFFAOYSA-N
MW349.53 g/mol
LogP2.23
Rot. Bonds2

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 744406) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID744406
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C17H23N3OS2/c1-18-9-11-19(12-10-18)17(22)23-13-16(21)20-8-4-6-14-5-2-3-7-15(14)20/h2-3,5,7H,4,6,8-13H2,1H3
InChIKeyMSPDKYOAGHWTOI-UHFFFAOYSA-N
XLogP2.23
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Botiacrine
CID 71202
4-{[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]thio}-1-ethylquinolin-2(1H)-one
CID 3240229
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
1-[3,4-dihydroquinolin-1(2H)-yl(oxo)acetyl]-1,2,3,4-tetrahydroquinoline
CID 583500
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
2,2-Dimethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10594773
3-[4-(4-o-Tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10664387
3-{4-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one
CID 10665353
5,5-Dimethyl-3-[4-(4-o-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10666322
3-[4-(4-m-Tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10759099
2-(3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-1-ylethanone
CID 54816802
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014373

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 744406) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is MSPDKYOAGHWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-18-9-11-19(12-10-18)17(22)23-13-16(21)20-8-4-6-14-5-2-3-7-15(14)20/h2-3,5,7H,4,6,8-13H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 349.53 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 744406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).