sodium N,N-diethylcarbamothioate

C5H10NNaOS — CID 23676715

IUPACsodium N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)[S-].[Na+]
InChIInChI=1S/C5H11NOS.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyZTEPAMQURYRDPM-UHFFFAOYSA-M
MW155.20 g/mol
LogP-2.00
Rot. Bonds2

About sodium N,N-diethylcarbamothioate

sodium N,N-diethylcarbamothioate (PubChem CID 23676715) has the molecular formula C5H10NNaOS and a molecular weight of 155.20 g/mol. Its IUPAC name is sodium N,N-diethylcarbamothioate.

Molecular Properties

Compound Namesodium N,N-diethylcarbamothioate
PubChem CID23676715
Molecular FormulaC5H10NNaOS
Molecular Weight155.20 g/mol
Exact Mass155.04
IUPAC Namesodium N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)[S-].[Na+]
InChIInChI=1S/C5H11NOS.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyZTEPAMQURYRDPM-UHFFFAOYSA-M
XLogP-2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium N,N-diethylcarbamothioate?
The IUPAC name of sodium N,N-diethylcarbamothioate (CID 23676715) is sodium N,N-diethylcarbamothioate.
What is the SMILES notation for sodium N,N-diethylcarbamothioate?
The canonical SMILES for sodium N,N-diethylcarbamothioate is CCN(CC)C(=O)[S-].[Na+].
What is the InChIKey of sodium N,N-diethylcarbamothioate?
The InChIKey is ZTEPAMQURYRDPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NOS.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium N,N-diethylcarbamothioate?
sodium N,N-diethylcarbamothioate has a molecular weight of 155.20 g/mol, XLogP of -2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-diethylcarbamothioate is sourced from PubChem (CID 23676715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).