diethylcarbamodithioic acid

C5H11NS2 — CID 8987

💊View drug profile → ditiocarb
IUPACdiethylcarbamodithioic acid
SMILESCCN(CC)C(=S)S
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
MW149.28 g/mol
LogP1.54
Rot. Bonds2

About diethylcarbamodithioic acid

diethylcarbamodithioic acid (PubChem CID 8987) has the molecular formula C5H11NS2 and a molecular weight of 149.28 g/mol. Its IUPAC name is diethylcarbamodithioic acid.

Molecular Properties

Compound Namediethylcarbamodithioic acid
PubChem CID8987
Molecular FormulaC5H11NS2
Molecular Weight149.28 g/mol
Exact Mass149.03
IUPAC Namediethylcarbamodithioic acid
SMILESCCN(CC)C(=S)S
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
XLogP1.54
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze diethylcarbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium Diethyldithiocarbamate
CID 533728
Diethyldithiocarbamate
CID 28343
Silver diethyldithiocarbamate
CID 3034078
Diethyldithiocarbamic acid methanethiol
CID 193582
Potassium diethyldithiocarbamate
CID 23676196
Di-n-propyldithiocarbamate
CID 65312
Diisopropyldithiocarbamate
CID 72677
(N,N-Diethylcarbamodithioato-kappaS,kappaS')thallium
CID 29241
Ammonium diethyldithiocarbamate
CID 88794
Carbamodithioic acid, N,N-diethyl-, compd. with N,N-diethylethanamine (1:1)
CID 168957
Carbamodithioic acid, N,N-dimethyl-, compd. with N,N-diethylethanamine (1:1)
CID 171698
Ammonium diethylcarbamodithioate
CID 6432230

Frequently Asked Questions

What is the IUPAC name of diethylcarbamodithioic acid?
The IUPAC name of diethylcarbamodithioic acid (CID 8987) is diethylcarbamodithioic acid.
What is the SMILES notation for diethylcarbamodithioic acid?
The canonical SMILES for diethylcarbamodithioic acid is CCN(CC)C(=S)S.
What is the InChIKey of diethylcarbamodithioic acid?
The InChIKey is LMBWSYZSUOEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of diethylcarbamodithioic acid?
diethylcarbamodithioic acid has a molecular weight of 149.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamodithioic acid is sourced from PubChem (CID 8987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).