(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate

C12H22N2OS2 — CID 9457154

IUPAC(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H22N2OS2/c1-12(2,3)10(15)9-17-11(16)14-7-5-13(4)6-8-14/h5-9H2,1-4H3
InChIKeyKJSDOIYLLLLYJT-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.87
Rot. Bonds2

About (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate

(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate (PubChem CID 9457154) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate
PubChem CID9457154
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H22N2OS2/c1-12(2,3)10(15)9-17-11(16)14-7-5-13(4)6-8-14/h5-9H2,1-4H3
InChIKeyKJSDOIYLLLLYJT-UHFFFAOYSA-N
XLogP1.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.87
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 (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate (CID 9457154) is (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)C(C)(C)C)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate?
The InChIKey is KJSDOIYLLLLYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-12(2,3)10(15)9-17-11(16)14-7-5-13(4)6-8-14/h5-9H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate?
(3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate has a molecular weight of 274.45 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).