(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate

C9H16N2OS2 — CID 4008886

IUPAC(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(N)=O)CC1
InChIInChI=1S/C9H16N2OS2/c1-7-2-4-11(5-3-7)9(13)14-6-8(10)12/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyRYUQFIIDATVCQY-UHFFFAOYSA-N
MW232.37 g/mol
LogP1.22
Rot. Bonds2

About (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate

(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate (PubChem CID 4008886) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
PubChem CID4008886
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(N)=O)CC1
InChIInChI=1S/C9H16N2OS2/c1-7-2-4-11(5-3-7)9(13)14-6-8(10)12/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyRYUQFIIDATVCQY-UHFFFAOYSA-N
XLogP1.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.22
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

2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 2560524
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 134066141
diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
CID 134066419
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 39922899
[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 95573600
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 86777007
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
CID 2560498
(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
CID 9484307
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
CID 9032922

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate?
The IUPAC name of (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate (CID 4008886) is (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(N)=O)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate?
The InChIKey is RYUQFIIDATVCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-7-2-4-11(5-3-7)9(13)14-6-8(10)12/h7H,2-6H2,1H3,(H2,10,12).
What are the key properties of (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate?
(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate has a molecular weight of 232.37 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 4008886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).