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

C13H24N2OS2 — CID 88814735

IUPAC(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24N2OS2/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15/h5-10H2,1-4H3
InChIKeySSPPOJWIEJSMBC-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.26
Rot. Bonds3

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

(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate (PubChem CID 88814735) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate
PubChem CID88814735
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24N2OS2/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15/h5-10H2,1-4H3
InChIKeySSPPOJWIEJSMBC-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.26
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?
The IUPAC name of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate (CID 88814735) is (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCCC(=O)C(C)(C)C)CC1.
What is the InChIKey of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate?
The InChIKey is SSPPOJWIEJSMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-13(2,3)11(16)5-10-18-12(17)15-8-6-14(4)7-9-15/h5-10H2,1-4H3.
What are the key properties of (4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate?
(4,4-dimethyl-3-oxopentyl) 4-methylpiperazine-1-carbodithioate has a molecular weight of 288.48 g/mol, XLogP of 2.26, 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 is sourced from PubChem (CID 88814735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).