[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate

C16H23N3OS2 — CID 5164926

IUPAC[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C16H23N3OS2/c1-18(2)16(21)22-12-15(20)17-13-8-4-5-9-14(13)19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,17,20)
InChIKeyPOOPMVFWSXAJLI-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.20
Rot. Bonds4

About [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate

[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate (PubChem CID 5164926) has the molecular formula C16H23N3OS2 and a molecular weight of 337.51 g/mol. Its IUPAC name is [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate
PubChem CID5164926
Molecular FormulaC16H23N3OS2
Molecular Weight337.51 g/mol
Exact Mass337.13
IUPAC Name[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C16H23N3OS2/c1-18(2)16(21)22-12-15(20)17-13-8-4-5-9-14(13)19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,17,20)
InChIKeyPOOPMVFWSXAJLI-UHFFFAOYSA-N
XLogP3.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate (CID 5164926) is [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1ccccc1N1CCCCC1.
What is the InChIKey of [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is POOPMVFWSXAJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS2/c1-18(2)16(21)22-12-15(20)17-13-8-4-5-9-14(13)19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,17,20).
What are the key properties of [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate?
[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 337.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 5164926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).