[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate

C16H22N2OS2 — CID 87047534

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCN(Cc1ccccc1)C(=O)CSC(=S)N1CCCCC1
InChIInChI=1S/C16H22N2OS2/c1-17(12-14-8-4-2-5-9-14)15(19)13-21-16(20)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyRBETXQWLVMCPBX-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.15
Rot. Bonds4

About [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate

[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 87047534) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID87047534
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCN(Cc1ccccc1)C(=O)CSC(=S)N1CCCCC1
InChIInChI=1S/C16H22N2OS2/c1-17(12-14-8-4-2-5-9-14)15(19)13-21-16(20)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyRBETXQWLVMCPBX-UHFFFAOYSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.15
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] morpholine-4-carbodithioate
CID 87047530
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765929
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
CID 8967304
1-acetyl-N-benzyl-N-methylpiperidine-3-carboxamide
CID 110686080
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647
N-benzyl-N-methyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944328
N-benzyl-N-methyl-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132195
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate (CID 87047534) is [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate is CN(Cc1ccccc1)C(=O)CSC(=S)N1CCCCC1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is RBETXQWLVMCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-17(12-14-8-4-2-5-9-14)15(19)13-21-16(20)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-13H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 322.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 87047534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).