dilithium;propanoic acid;dicarbamothioate

C5H10Li2N2O4S2 — CID 173417261

IUPACdilithium;propanoic acid;dicarbamothioate
SMILESCCC(=O)O.NC(=O)[S-].NC(=O)[S-].[Li+].[Li+]
InChIInChI=1S/C3H6O2.2CH3NOS.2Li/c1-2-3(4)5;2*2-1(3)4;;/h2H2,1H3,(H,4,5);2*(H3,2,3,4);;/q;;;2*+1/p-2
InChIKeyKGONQPHREKZDLO-UHFFFAOYSA-L
MW240.16 g/mol
LogP-6.29
Rot. Bonds1

About dilithium;propanoic acid;dicarbamothioate

dilithium;propanoic acid;dicarbamothioate (PubChem CID 173417261) has the molecular formula C5H10Li2N2O4S2 and a molecular weight of 240.16 g/mol. Its IUPAC name is dilithium;propanoic acid;dicarbamothioate.

Molecular Properties

Compound Namedilithium;propanoic acid;dicarbamothioate
PubChem CID173417261
Molecular FormulaC5H10Li2N2O4S2
Molecular Weight240.16 g/mol
Exact Mass240.04
IUPAC Namedilithium;propanoic acid;dicarbamothioate
SMILESCCC(=O)O.NC(=O)[S-].NC(=O)[S-].[Li+].[Li+]
InChIInChI=1S/C3H6O2.2CH3NOS.2Li/c1-2-3(4)5;2*2-1(3)4;;/h2H2,1H3,(H,4,5);2*(H3,2,3,4);;/q;;;2*+1/p-2
InChIKeyKGONQPHREKZDLO-UHFFFAOYSA-L
XLogP-6.29
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 5-6.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dilithium;propanoic acid;dicarbamothioate?
The IUPAC name of dilithium;propanoic acid;dicarbamothioate (CID 173417261) is dilithium;propanoic acid;dicarbamothioate.
What is the SMILES notation for dilithium;propanoic acid;dicarbamothioate?
The canonical SMILES for dilithium;propanoic acid;dicarbamothioate is CCC(=O)O.NC(=O)[S-].NC(=O)[S-].[Li+].[Li+].
What is the InChIKey of dilithium;propanoic acid;dicarbamothioate?
The InChIKey is KGONQPHREKZDLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2.2CH3NOS.2Li/c1-2-3(4)5;2*2-1(3)4;;/h2H2,1H3,(H,4,5);2*(H3,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dilithium;propanoic acid;dicarbamothioate?
dilithium;propanoic acid;dicarbamothioate has a molecular weight of 240.16 g/mol, XLogP of -6.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;propanoic acid;dicarbamothioate is sourced from PubChem (CID 173417261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).