sodium N-(4-methylpiperazin-1-yl)carbamodithioate

C6H12N3NaS2 — CID 88510649

IUPACsodium N-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1.[Na+]
InChIInChI=1S/C6H13N3S2.Na/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1
InChIKeyAEVMPPGBDMUKJW-UHFFFAOYSA-M
MW213.31 g/mol
LogP-3.43
Rot. Bonds1

About sodium N-(4-methylpiperazin-1-yl)carbamodithioate

sodium N-(4-methylpiperazin-1-yl)carbamodithioate (PubChem CID 88510649) has the molecular formula C6H12N3NaS2 and a molecular weight of 213.31 g/mol. Its IUPAC name is sodium N-(4-methylpiperazin-1-yl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(4-methylpiperazin-1-yl)carbamodithioate
PubChem CID88510649
Molecular FormulaC6H12N3NaS2
Molecular Weight213.31 g/mol
Exact Mass213.04
IUPAC Namesodium N-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1.[Na+]
InChIInChI=1S/C6H13N3S2.Na/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1
InChIKeyAEVMPPGBDMUKJW-UHFFFAOYSA-M
XLogP-3.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-methylpiperazin-1-yl)carbamodithioate?
The IUPAC name of sodium N-(4-methylpiperazin-1-yl)carbamodithioate (CID 88510649) is sodium N-(4-methylpiperazin-1-yl)carbamodithioate.
What is the SMILES notation for sodium N-(4-methylpiperazin-1-yl)carbamodithioate?
The canonical SMILES for sodium N-(4-methylpiperazin-1-yl)carbamodithioate is CN1CCN(NC(=S)[S-])CC1.[Na+].
What is the InChIKey of sodium N-(4-methylpiperazin-1-yl)carbamodithioate?
The InChIKey is AEVMPPGBDMUKJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N3S2.Na/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1.
What are the key properties of sodium N-(4-methylpiperazin-1-yl)carbamodithioate?
sodium N-(4-methylpiperazin-1-yl)carbamodithioate has a molecular weight of 213.31 g/mol, XLogP of -3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-methylpiperazin-1-yl)carbamodithioate is sourced from PubChem (CID 88510649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).