sodium 4-butylpiperazine-1-carbodithioate

C9H17N2NaS2 — CID 23665028

IUPACsodium 4-butylpiperazine-1-carbodithioate
SMILESCCCCN1CCN(C(=S)[S-])CC1.[Na+]
InChIInChI=1S/C9H18N2S2.Na/c1-2-3-4-10-5-7-11(8-6-10)9(12)13;/h2-8H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyZCMYCUSZIHPLMS-UHFFFAOYSA-M
MW240.37 g/mol
LogP-1.76
Rot. Bonds3

About sodium 4-butylpiperazine-1-carbodithioate

sodium 4-butylpiperazine-1-carbodithioate (PubChem CID 23665028) has the molecular formula C9H17N2NaS2 and a molecular weight of 240.37 g/mol. Its IUPAC name is sodium 4-butylpiperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium 4-butylpiperazine-1-carbodithioate
PubChem CID23665028
Molecular FormulaC9H17N2NaS2
Molecular Weight240.37 g/mol
Exact Mass240.07
IUPAC Namesodium 4-butylpiperazine-1-carbodithioate
SMILESCCCCN1CCN(C(=S)[S-])CC1.[Na+]
InChIInChI=1S/C9H18N2S2.Na/c1-2-3-4-10-5-7-11(8-6-10)9(12)13;/h2-8H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyZCMYCUSZIHPLMS-UHFFFAOYSA-M
XLogP-1.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
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;hydride;4-octylpiperazine-1-carbodithioic acid
CID 174915872
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol
CID 71677623
4-octylpiperazine-1-carboxylic acid
CID 22047855
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218
1-ethyl-4-undecylpiperazine
CID 21399231
1-ethyl-4-heptylpiperazine
CID 21399221
4-nonylpiperazine-1-carboxamide
CID 13213299
1-butylazetidine;ethane
CID 143628082
(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 20795310

Frequently Asked Questions

What is the IUPAC name of sodium 4-butylpiperazine-1-carbodithioate?
The IUPAC name of sodium 4-butylpiperazine-1-carbodithioate (CID 23665028) is sodium 4-butylpiperazine-1-carbodithioate.
What is the SMILES notation for sodium 4-butylpiperazine-1-carbodithioate?
The canonical SMILES for sodium 4-butylpiperazine-1-carbodithioate is CCCCN1CCN(C(=S)[S-])CC1.[Na+].
What is the InChIKey of sodium 4-butylpiperazine-1-carbodithioate?
The InChIKey is ZCMYCUSZIHPLMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N2S2.Na/c1-2-3-4-10-5-7-11(8-6-10)9(12)13;/h2-8H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-butylpiperazine-1-carbodithioate?
sodium 4-butylpiperazine-1-carbodithioate has a molecular weight of 240.37 g/mol, XLogP of -1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-butylpiperazine-1-carbodithioate is sourced from PubChem (CID 23665028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).