sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid

C11H12Cl2N2NaS2+ — CID 54608754

IUPACsodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.[Na+]
InChIInChI=1S/C11H12Cl2N2S2.Na/c12-9-2-1-8(7-10(9)13)14-3-5-15(6-4-14)11(16)17;/h1-2,7H,3-6H2,(H,16,17);/q;+1
InChIKeyOKSLPHJAMQPLLM-UHFFFAOYSA-N
MW330.26 g/mol
LogP0.33
Rot. Bonds1

About sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid

sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid (PubChem CID 54608754) has the molecular formula C11H12Cl2N2NaS2+ and a molecular weight of 330.26 g/mol. Its IUPAC name is sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid.

Molecular Properties

Compound Namesodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
PubChem CID54608754
Molecular FormulaC11H12Cl2N2NaS2+
Molecular Weight330.26 g/mol
Exact Mass328.97
IUPAC Namesodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.[Na+]
InChIInChI=1S/C11H12Cl2N2S2.Na/c12-9-2-1-8(7-10(9)13)14-3-5-15(6-4-14)11(16)17;/h1-2,7H,3-6H2,(H,16,17);/q;+1
InChIKeyOKSLPHJAMQPLLM-UHFFFAOYSA-N
XLogP0.33
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 50.33
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

N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-[1-(3,4-dichlorophenyl)piperidin-4-ylidene]hydroxylamine
CID 57419534
4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
4-(3,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257140
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
CID 134096599
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
1-(3,4-dichlorophenyl)azetidin-3-ol
CID 155174092

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid?
The IUPAC name of sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid (CID 54608754) is sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid.
What is the SMILES notation for sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid?
The canonical SMILES for sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid is S=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.[Na+].
What is the InChIKey of sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid?
The InChIKey is OKSLPHJAMQPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S2.Na/c12-9-2-1-8(7-10(9)13)14-3-5-15(6-4-14)11(16)17;/h1-2,7H,3-6H2,(H,16,17);/q;+1.
What are the key properties of sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid?
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid has a molecular weight of 330.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid is sourced from PubChem (CID 54608754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).