sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride

C11H14FN2NaS2 — CID 175321154

IUPACsodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride
SMILESFc1ccc(N2CCN(C(=S)S)CC2)cc1.[H-].[Na+]
InChIInChI=1S/C11H13FN2S2.Na.H/c12-9-1-3-10(4-2-9)13-5-7-14(8-6-13)11(15)16;;/h1-4H,5-8H2,(H,15,16);;/q;+1;-1
InChIKeyCTOZVFNYKLPHBQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP-0.72
Rot. Bonds1

About sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride

sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride (PubChem CID 175321154) has the molecular formula C11H14FN2NaS2 and a molecular weight of 280.37 g/mol. Its IUPAC name is sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride.

Molecular Properties

Compound Namesodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride
PubChem CID175321154
Molecular FormulaC11H14FN2NaS2
Molecular Weight280.37 g/mol
Exact Mass280.05
IUPAC Namesodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride
SMILESFc1ccc(N2CCN(C(=S)S)CC2)cc1.[H-].[Na+]
InChIInChI=1S/C11H13FN2S2.Na.H/c12-9-1-3-10(4-2-9)13-5-7-14(8-6-13)11(15)16;;/h1-4H,5-8H2,(H,15,16);;/q;+1;-1
InChIKeyCTOZVFNYKLPHBQ-UHFFFAOYSA-N
XLogP-0.72
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
CID 2216789
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
N-[(E)-but-1-enyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108910602
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride?
The IUPAC name of sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride (CID 175321154) is sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride.
What is the SMILES notation for sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride?
The canonical SMILES for sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride is Fc1ccc(N2CCN(C(=S)S)CC2)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride?
The InChIKey is CTOZVFNYKLPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S2.Na.H/c12-9-1-3-10(4-2-9)13-5-7-14(8-6-13)11(15)16;;/h1-4H,5-8H2,(H,15,16);;/q;+1;-1.
What are the key properties of sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride?
sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride has a molecular weight of 280.37 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride is sourced from PubChem (CID 175321154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).