sodium N-butyl-N-ethylcarbamodithioate

C7H14NNaS2 — CID 70696148

IUPACsodium N-butyl-N-ethylcarbamodithioate
SMILESCCCCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C7H15NS2.Na/c1-3-5-6-8(4-2)7(9)10;/h3-6H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyNHBMSIXRMVWGJD-UHFFFAOYSA-M
MW199.32 g/mol
LogP-1.06
Rot. Bonds4

About sodium N-butyl-N-ethylcarbamodithioate

sodium N-butyl-N-ethylcarbamodithioate (PubChem CID 70696148) has the molecular formula C7H14NNaS2 and a molecular weight of 199.32 g/mol. Its IUPAC name is sodium N-butyl-N-ethylcarbamodithioate.

Molecular Properties

Compound Namesodium N-butyl-N-ethylcarbamodithioate
PubChem CID70696148
Molecular FormulaC7H14NNaS2
Molecular Weight199.32 g/mol
Exact Mass199.05
IUPAC Namesodium N-butyl-N-ethylcarbamodithioate
SMILESCCCCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C7H15NS2.Na/c1-3-5-6-8(4-2)7(9)10;/h3-6H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyNHBMSIXRMVWGJD-UHFFFAOYSA-M
XLogP-1.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-N-ethylcarbamodithioate?
The IUPAC name of sodium N-butyl-N-ethylcarbamodithioate (CID 70696148) is sodium N-butyl-N-ethylcarbamodithioate.
What is the SMILES notation for sodium N-butyl-N-ethylcarbamodithioate?
The canonical SMILES for sodium N-butyl-N-ethylcarbamodithioate is CCCCN(CC)C(=S)[S-].[Na+].
What is the InChIKey of sodium N-butyl-N-ethylcarbamodithioate?
The InChIKey is NHBMSIXRMVWGJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NS2.Na/c1-3-5-6-8(4-2)7(9)10;/h3-6H2,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium N-butyl-N-ethylcarbamodithioate?
sodium N-butyl-N-ethylcarbamodithioate has a molecular weight of 199.32 g/mol, XLogP of -1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-butyl-N-ethylcarbamodithioate is sourced from PubChem (CID 70696148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).