(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride

C13H25ClN2OS2 — CID 88814734

IUPAC(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride
SMILESCN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1.Cl
InChIInChI=1S/C13H24N2OS2.ClH/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15;/h5-10H2,1-4H3;1H
InChIKeyDJPVTTUWEGIFEF-UHFFFAOYSA-N
MW324.94 g/mol
LogP2.68
Rot. Bonds3

About (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride

(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride (PubChem CID 88814734) has the molecular formula C13H25ClN2OS2 and a molecular weight of 324.94 g/mol. Its IUPAC name is (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Name(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride
PubChem CID88814734
Molecular FormulaC13H25ClN2OS2
Molecular Weight324.94 g/mol
Exact Mass324.11
IUPAC Name(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride
SMILESCN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1.Cl
InChIInChI=1S/C13H24N2OS2.ClH/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15;/h5-10H2,1-4H3;1H
InChIKeyDJPVTTUWEGIFEF-UHFFFAOYSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.94
LogP ≤ 52.68
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 (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride?
The IUPAC name of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride (CID 88814734) is (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride.
What is the SMILES notation for (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride?
The canonical SMILES for (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride is CN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1.Cl.
What is the InChIKey of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride?
The InChIKey is DJPVTTUWEGIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2.ClH/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15;/h5-10H2,1-4H3;1H.
What are the key properties of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride?
(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride has a molecular weight of 324.94 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate;hydrochloride is sourced from PubChem (CID 88814734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).