sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride

C9H16N3NaS2 — CID 175383426

IUPACsodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride
SMILESN#CCCCN1CCN(C(=S)S)CC1.[H-].[Na+]
InChIInChI=1S/C9H15N3S2.Na.H/c10-3-1-2-4-11-5-7-12(8-6-11)9(13)14;;/h1-2,4-8H2,(H,13,14);;/q;+1;-1
InChIKeyMDVWYPWSCCYJQC-UHFFFAOYSA-N
MW253.37 g/mol
LogP-1.76
Rot. Bonds3

About sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride

sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride (PubChem CID 175383426) has the molecular formula C9H16N3NaS2 and a molecular weight of 253.37 g/mol. Its IUPAC name is sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride.

Molecular Properties

Compound Namesodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride
PubChem CID175383426
Molecular FormulaC9H16N3NaS2
Molecular Weight253.37 g/mol
Exact Mass253.07
IUPAC Namesodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride
SMILESN#CCCCN1CCN(C(=S)S)CC1.[H-].[Na+]
InChIInChI=1S/C9H15N3S2.Na.H/c10-3-1-2-4-11-5-7-12(8-6-11)9(13)14;;/h1-2,4-8H2,(H,13,14);;/q;+1;-1
InChIKeyMDVWYPWSCCYJQC-UHFFFAOYSA-N
XLogP-1.76
TPSA30.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride?
The IUPAC name of sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride (CID 175383426) is sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride.
What is the SMILES notation for sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride?
The canonical SMILES for sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride is N#CCCCN1CCN(C(=S)S)CC1.[H-].[Na+].
What is the InChIKey of sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride?
The InChIKey is MDVWYPWSCCYJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2.Na.H/c10-3-1-2-4-11-5-7-12(8-6-11)9(13)14;;/h1-2,4-8H2,(H,13,14);;/q;+1;-1.
What are the key properties of sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride?
sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride has a molecular weight of 253.37 g/mol, XLogP of -1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride is sourced from PubChem (CID 175383426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).