2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate

C9H17N2OS2+ — CID 9458497

IUPAC2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCC(=O)CSC(=S)N1CC[NH+](C)CC1
InChIInChI=1S/C9H16N2OS2/c1-8(12)7-14-9(13)11-5-3-10(2)4-6-11/h3-7H2,1-2H3/p+1
InChIKeyZZZFITFQBVJUOZ-UHFFFAOYSA-O
MW233.38 g/mol
LogP-0.58
Rot. Bonds2

About 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate

2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9458497) has the molecular formula C9H17N2OS2+ and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9458497
Molecular FormulaC9H17N2OS2+
Molecular Weight233.38 g/mol
Exact Mass233.08
IUPAC Name2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCC(=O)CSC(=S)N1CC[NH+](C)CC1
InChIInChI=1S/C9H16N2OS2/c1-8(12)7-14-9(13)11-5-3-10(2)4-6-11/h3-7H2,1-2H3/p+1
InChIKeyZZZFITFQBVJUOZ-UHFFFAOYSA-O
XLogP-0.58
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 5-0.58
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 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate (CID 9458497) is 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate is CC(=O)CSC(=S)N1CC[NH+](C)CC1.
What is the InChIKey of 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is ZZZFITFQBVJUOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2OS2/c1-8(12)7-14-9(13)11-5-3-10(2)4-6-11/h3-7H2,1-2H3/p+1.
What are the key properties of 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate?
2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 233.38 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9458497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).