iron;bis(O-methyl carbamothioate)

C4H10FeN2O2S2 — CID 87395326

IUPACiron;bis(O-methyl carbamothioate)
SMILESCOC(N)=S.COC(N)=S.[Fe]
InChIInChI=1S/2C2H5NOS.Fe/c2*1-4-2(3)5;/h2*1H3,(H2,3,5);
InChIKeyTUBFINXDTYLCHI-UHFFFAOYSA-N
MW238.11 g/mol
LogP-0.25
Rot. Bonds

About iron;bis(O-methyl carbamothioate)

iron;bis(O-methyl carbamothioate) (PubChem CID 87395326) has the molecular formula C4H10FeN2O2S2 and a molecular weight of 238.11 g/mol. Its IUPAC name is iron;bis(O-methyl carbamothioate).

Molecular Properties

Compound Nameiron;bis(O-methyl carbamothioate)
PubChem CID87395326
Molecular FormulaC4H10FeN2O2S2
Molecular Weight238.11 g/mol
Exact Mass237.95
IUPAC Nameiron;bis(O-methyl carbamothioate)
SMILESCOC(N)=S.COC(N)=S.[Fe]
InChIInChI=1S/2C2H5NOS.Fe/c2*1-4-2(3)5;/h2*1H3,(H2,3,5);
InChIKeyTUBFINXDTYLCHI-UHFFFAOYSA-N
XLogP-0.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iron;bis(O-methyl carbamothioate) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron;bis(O-methyl carbamothioate)?
The IUPAC name of iron;bis(O-methyl carbamothioate) (CID 87395326) is iron;bis(O-methyl carbamothioate).
What is the SMILES notation for iron;bis(O-methyl carbamothioate)?
The canonical SMILES for iron;bis(O-methyl carbamothioate) is COC(N)=S.COC(N)=S.[Fe].
What is the InChIKey of iron;bis(O-methyl carbamothioate)?
The InChIKey is TUBFINXDTYLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H5NOS.Fe/c2*1-4-2(3)5;/h2*1H3,(H2,3,5);.
What are the key properties of iron;bis(O-methyl carbamothioate)?
iron;bis(O-methyl carbamothioate) has a molecular weight of 238.11 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(O-methyl carbamothioate) is sourced from PubChem (CID 87395326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).