[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate

C20H22N2OS2 — CID 56735144

IUPAC[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2OS2/c23-19(16-25-20(24)21-14-8-3-9-15-21)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyIQHFVIUNGSFIEQ-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.86
Rot. Bonds4

About [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate

[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate (PubChem CID 56735144) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
PubChem CID56735144
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2OS2/c23-19(16-25-20(24)21-14-8-3-9-15-21)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyIQHFVIUNGSFIEQ-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
CID 134064776
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
N,N-diphenyl-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
CID 991675
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765929
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606885
N-(4-aminophenyl)-2-oxo-N-phenyl-2-piperidin-1-ylacetamide
CID 108517237
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate (CID 56735144) is [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate?
The InChIKey is IQHFVIUNGSFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c23-19(16-25-20(24)21-14-8-3-9-15-21)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate?
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate has a molecular weight of 370.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 56735144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).