(1,4-dimethylpiperazin-2-yl)methyl methanedithioate

C8H16N2S2 — CID 54254946

IUPAC(1,4-dimethylpiperazin-2-yl)methyl methanedithioate
SMILESCN1CCN(C)C(CSC=S)C1
InChIInChI=1S/C8H16N2S2/c1-9-3-4-10(2)8(5-9)6-12-7-11/h7-8H,3-6H2,1-2H3
InChIKeyFBKUWMXIQBOVJF-UHFFFAOYSA-N
MW204.36 g/mol
LogP0.92
Rot. Bonds3

About (1,4-dimethylpiperazin-2-yl)methyl methanedithioate

(1,4-dimethylpiperazin-2-yl)methyl methanedithioate (PubChem CID 54254946) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1,4-dimethylpiperazin-2-yl)methyl methanedithioate.

Molecular Properties

Compound Name(1,4-dimethylpiperazin-2-yl)methyl methanedithioate
PubChem CID54254946
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name(1,4-dimethylpiperazin-2-yl)methyl methanedithioate
SMILESCN1CCN(C)C(CSC=S)C1
InChIInChI=1S/C8H16N2S2/c1-9-3-4-10(2)8(5-9)6-12-7-11/h7-8H,3-6H2,1-2H3
InChIKeyFBKUWMXIQBOVJF-UHFFFAOYSA-N
XLogP0.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 50.92
H-Bond Donors ≤ 50
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 (1,4-dimethylpiperazin-2-yl)methyl methanedithioate?
The IUPAC name of (1,4-dimethylpiperazin-2-yl)methyl methanedithioate (CID 54254946) is (1,4-dimethylpiperazin-2-yl)methyl methanedithioate.
What is the SMILES notation for (1,4-dimethylpiperazin-2-yl)methyl methanedithioate?
The canonical SMILES for (1,4-dimethylpiperazin-2-yl)methyl methanedithioate is CN1CCN(C)C(CSC=S)C1.
What is the InChIKey of (1,4-dimethylpiperazin-2-yl)methyl methanedithioate?
The InChIKey is FBKUWMXIQBOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-9-3-4-10(2)8(5-9)6-12-7-11/h7-8H,3-6H2,1-2H3.
What are the key properties of (1,4-dimethylpiperazin-2-yl)methyl methanedithioate?
(1,4-dimethylpiperazin-2-yl)methyl methanedithioate has a molecular weight of 204.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperazin-2-yl)methyl methanedithioate is sourced from PubChem (CID 54254946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).