magnesium;N,N-dioctylcarbamothioate;carbamothioate

C18H36MgN2O2S2 — CID 87707575

IUPACmagnesium;N,N-dioctylcarbamothioate;carbamothioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[S-].NC(=O)[S-].[Mg+2]
InChIInChI=1S/C17H35NOS.CH3NOS.Mg/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;2-1(3)4;/h3-16H2,1-2H3,(H,19,20);(H3,2,3,4);/q;;+2/p-2
InChIKeyHQBWJGPGLUIEKX-UHFFFAOYSA-L
MW400.94 g/mol
LogP4.91
Rot. Bonds14

About magnesium;N,N-dioctylcarbamothioate;carbamothioate

magnesium;N,N-dioctylcarbamothioate;carbamothioate (PubChem CID 87707575) has the molecular formula C18H36MgN2O2S2 and a molecular weight of 400.94 g/mol. Its IUPAC name is magnesium;N,N-dioctylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namemagnesium;N,N-dioctylcarbamothioate;carbamothioate
PubChem CID87707575
Molecular FormulaC18H36MgN2O2S2
Molecular Weight400.94 g/mol
Exact Mass400.21
IUPAC Namemagnesium;N,N-dioctylcarbamothioate;carbamothioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[S-].NC(=O)[S-].[Mg+2]
InChIInChI=1S/C17H35NOS.CH3NOS.Mg/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;2-1(3)4;/h3-16H2,1-2H3,(H,19,20);(H3,2,3,4);/q;;+2/p-2
InChIKeyHQBWJGPGLUIEKX-UHFFFAOYSA-L
XLogP4.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze magnesium;N,N-dioctylcarbamothioate;carbamothioate 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 N,N-dioctylcarbamothioate
CID 87721857
calcium;N,N-dibutylcarbamothioate;carbamothioate
CID 118002498
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
1-chloro-1-hexylurea
CID 175264526
N',N'-dioctadecyloxamide
CID 54497742
zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
CID 87780648
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
N,N,N',N'-tetrahexyloxamide
CID 6424911
1,1-dimethyl-3,3-dioctylurea
CID 139841323
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
N-heptadecyl-N-tridecylacetamide
CID 172567567

Frequently Asked Questions

What is the IUPAC name of magnesium;N,N-dioctylcarbamothioate;carbamothioate?
The IUPAC name of magnesium;N,N-dioctylcarbamothioate;carbamothioate (CID 87707575) is magnesium;N,N-dioctylcarbamothioate;carbamothioate.
What is the SMILES notation for magnesium;N,N-dioctylcarbamothioate;carbamothioate?
The canonical SMILES for magnesium;N,N-dioctylcarbamothioate;carbamothioate is CCCCCCCCN(CCCCCCCC)C(=O)[S-].NC(=O)[S-].[Mg+2].
What is the InChIKey of magnesium;N,N-dioctylcarbamothioate;carbamothioate?
The InChIKey is HQBWJGPGLUIEKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H35NOS.CH3NOS.Mg/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;2-1(3)4;/h3-16H2,1-2H3,(H,19,20);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of magnesium;N,N-dioctylcarbamothioate;carbamothioate?
magnesium;N,N-dioctylcarbamothioate;carbamothioate has a molecular weight of 400.94 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;N,N-dioctylcarbamothioate;carbamothioate is sourced from PubChem (CID 87707575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).