potassium N-(4-methylpiperazin-1-yl)carbamodithioate

C6H12KN3S2 — CID 57326131

IUPACpotassium N-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1.[K+]
InChIInChI=1S/C6H13N3S2.K/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1
InChIKeyWYIPUCNJSBMGKJ-UHFFFAOYSA-M
MW229.41 g/mol
LogP-3.43
Rot. Bonds1

About potassium N-(4-methylpiperazin-1-yl)carbamodithioate

potassium N-(4-methylpiperazin-1-yl)carbamodithioate (PubChem CID 57326131) has the molecular formula C6H12KN3S2 and a molecular weight of 229.41 g/mol. Its IUPAC name is potassium N-(4-methylpiperazin-1-yl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(4-methylpiperazin-1-yl)carbamodithioate
PubChem CID57326131
Molecular FormulaC6H12KN3S2
Molecular Weight229.41 g/mol
Exact Mass229.01
IUPAC Namepotassium N-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1.[K+]
InChIInChI=1S/C6H13N3S2.K/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1
InChIKeyWYIPUCNJSBMGKJ-UHFFFAOYSA-M
XLogP-3.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium N-(4-methylpiperazin-1-yl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium N-(4-methylpiperazin-1-yl)carbamodithioate?
The IUPAC name of potassium N-(4-methylpiperazin-1-yl)carbamodithioate (CID 57326131) is potassium N-(4-methylpiperazin-1-yl)carbamodithioate.
What is the SMILES notation for potassium N-(4-methylpiperazin-1-yl)carbamodithioate?
The canonical SMILES for potassium N-(4-methylpiperazin-1-yl)carbamodithioate is CN1CCN(NC(=S)[S-])CC1.[K+].
What is the InChIKey of potassium N-(4-methylpiperazin-1-yl)carbamodithioate?
The InChIKey is WYIPUCNJSBMGKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N3S2.K/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1.
What are the key properties of potassium N-(4-methylpiperazin-1-yl)carbamodithioate?
potassium N-(4-methylpiperazin-1-yl)carbamodithioate has a molecular weight of 229.41 g/mol, XLogP of -3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(4-methylpiperazin-1-yl)carbamodithioate is sourced from PubChem (CID 57326131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).