(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate

C12H23N2OS2+ — CID 9457153

IUPAC(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(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/p+1
InChIKeyKJSDOIYLLLLYJT-UHFFFAOYSA-O
MW275.46 g/mol
LogP0.45
Rot. Bonds2

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

(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9457153) has the molecular formula C12H23N2OS2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9457153
Molecular FormulaC12H23N2OS2+
Molecular Weight275.46 g/mol
Exact Mass275.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(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/p+1
InChIKeyKJSDOIYLLLLYJT-UHFFFAOYSA-O
XLogP0.45
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate (CID 9457153) is (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(C(=S)SCC(=O)C(C)(C)C)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is KJSDOIYLLLLYJT-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate?
(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 275.46 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9457153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).