sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate

C12H21N2NaS2 — CID 155294686

IUPACsodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate
SMILESS=C([S-])N1CCN(CC2CCCCC2)CC1.[Na+]
InChIInChI=1S/C12H22N2S2.Na/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;/h11H,1-10H2,(H,15,16);/q;+1/p-1
InChIKeySQBCFIDIURQVHP-UHFFFAOYSA-M
MW280.44 g/mol
LogP-0.98
Rot. Bonds2

About sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate

sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate (PubChem CID 155294686) has the molecular formula C12H21N2NaS2 and a molecular weight of 280.44 g/mol. Its IUPAC name is sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate
PubChem CID155294686
Molecular FormulaC12H21N2NaS2
Molecular Weight280.44 g/mol
Exact Mass280.10
IUPAC Namesodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate
SMILESS=C([S-])N1CCN(CC2CCCCC2)CC1.[Na+]
InChIInChI=1S/C12H22N2S2.Na/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;/h11H,1-10H2,(H,15,16);/q;+1/p-1
InChIKeySQBCFIDIURQVHP-UHFFFAOYSA-M
XLogP-0.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 5-0.98
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate?
The IUPAC name of sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate (CID 155294686) is sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate.
What is the SMILES notation for sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate?
The canonical SMILES for sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate is S=C([S-])N1CCN(CC2CCCCC2)CC1.[Na+].
What is the InChIKey of sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate?
The InChIKey is SQBCFIDIURQVHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N2S2.Na/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;/h11H,1-10H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate?
sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate has a molecular weight of 280.44 g/mol, XLogP of -0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate is sourced from PubChem (CID 155294686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).