Diethyldithiocarbamate

C5H10NS2- — CID 28343

IUPACN,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)[S-]
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-M
MW148.30 g/mol
LogP1.60
Rot. Bonds2

About Diethyldithiocarbamate

Diethyldithiocarbamate (PubChem CID 28343) has the molecular formula C5H10NS2- and a molecular weight of 148.30 g/mol. Its IUPAC name is N,N-diethylcarbamodithioate.

Molecular Properties

Compound NameDiethyldithiocarbamate
PubChem CID28343
Molecular FormulaC5H10NS2-
Molecular Weight148.30 g/mol
Exact Mass148.03
IUPAC NameN,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)[S-]
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-M
XLogP1.60
TPSA36.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity73

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 51.60
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 Diethyldithiocarbamate?
The IUPAC name of Diethyldithiocarbamate (CID 28343) is N,N-diethylcarbamodithioate.
What is the SMILES notation for Diethyldithiocarbamate?
The canonical SMILES for Diethyldithiocarbamate is CCN(CC)C(=S)[S-].
What is the InChIKey of Diethyldithiocarbamate?
The InChIKey is LMBWSYZSUOEYSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of Diethyldithiocarbamate?
Diethyldithiocarbamate has a molecular weight of 148.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyldithiocarbamate is sourced from PubChem (CID 28343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).