sodium piperazine-1-carbodithioate

C5H9N2NaS2 — CID 23689359

IUPACsodium piperazine-1-carbodithioate
SMILESS=C([S-])N1CCNCC1.[Na+]
InChIInChI=1S/C5H10N2S2.Na/c8-5(9)7-3-1-6-2-4-7;/h6H,1-4H2,(H,8,9);/q;+1/p-1
InChIKeyOXUDEEZAXGVRGW-UHFFFAOYSA-M
MW184.26 g/mol
LogP-3.27
Rot. Bonds

About sodium piperazine-1-carbodithioate

sodium piperazine-1-carbodithioate (PubChem CID 23689359) has the molecular formula C5H9N2NaS2 and a molecular weight of 184.26 g/mol. Its IUPAC name is sodium piperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium piperazine-1-carbodithioate
PubChem CID23689359
Molecular FormulaC5H9N2NaS2
Molecular Weight184.26 g/mol
Exact Mass184.01
IUPAC Namesodium piperazine-1-carbodithioate
SMILESS=C([S-])N1CCNCC1.[Na+]
InChIInChI=1S/C5H10N2S2.Na/c8-5(9)7-3-1-6-2-4-7;/h6H,1-4H2,(H,8,9);/q;+1/p-1
InChIKeyOXUDEEZAXGVRGW-UHFFFAOYSA-M
XLogP-3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-methylpiperazine;carbamodithioate
CID 23667321
sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
CID 58922103
N,N-diethylpiperazine-1-carbothioamide
CID 82282428
N-propan-2-ylpiperazine-1-carbothioamide
CID 57357186
mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
CID 88526149
cadmium(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
CID 88526228
N-ethylpiperazine-1-carbothioamide
CID 13077529
piperazine-1-carbothioic S-acid
CID 22219896
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152
piperazine-1-carboxamide;zinc
CID 175213463
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937

Frequently Asked Questions

What is the IUPAC name of sodium piperazine-1-carbodithioate?
The IUPAC name of sodium piperazine-1-carbodithioate (CID 23689359) is sodium piperazine-1-carbodithioate.
What is the SMILES notation for sodium piperazine-1-carbodithioate?
The canonical SMILES for sodium piperazine-1-carbodithioate is S=C([S-])N1CCNCC1.[Na+].
What is the InChIKey of sodium piperazine-1-carbodithioate?
The InChIKey is OXUDEEZAXGVRGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N2S2.Na/c8-5(9)7-3-1-6-2-4-7;/h6H,1-4H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium piperazine-1-carbodithioate?
sodium piperazine-1-carbodithioate has a molecular weight of 184.26 g/mol, XLogP of -3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium piperazine-1-carbodithioate is sourced from PubChem (CID 23689359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).