iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate

C4H11FeN3O3S2 — CID 173080110

IUPACiron;methane;O-methyl carbamothioate;O-nitroso carbamothioate
SMILESC.COC(N)=S.NC(=S)ON=O.[Fe]
InChIInChI=1S/C2H5NOS.CH2N2O2S.CH4.Fe/c1-4-2(3)5;2-1(6)5-3-4;;/h1H3,(H2,3,5);(H2,2,6);1H4;
InChIKeyLWRYMZXKUBQPIQ-UHFFFAOYSA-N
MW269.13 g/mol
LogP0.44
Rot. Bonds1

About iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate

iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate (PubChem CID 173080110) has the molecular formula C4H11FeN3O3S2 and a molecular weight of 269.13 g/mol. Its IUPAC name is iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate.

Molecular Properties

Compound Nameiron;methane;O-methyl carbamothioate;O-nitroso carbamothioate
PubChem CID173080110
Molecular FormulaC4H11FeN3O3S2
Molecular Weight269.13 g/mol
Exact Mass268.96
IUPAC Nameiron;methane;O-methyl carbamothioate;O-nitroso carbamothioate
SMILESC.COC(N)=S.NC(=S)ON=O.[Fe]
InChIInChI=1S/C2H5NOS.CH2N2O2S.CH4.Fe/c1-4-2(3)5;2-1(6)5-3-4;;/h1H3,(H2,3,5);(H2,2,6);1H4;
InChIKeyLWRYMZXKUBQPIQ-UHFFFAOYSA-N
XLogP0.44
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iron;methane;O-methyl carbamothioate;O-nitroso 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;methane;O-methyl carbamothioate;O-nitroso carbamothioate?
The IUPAC name of iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate (CID 173080110) is iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate.
What is the SMILES notation for iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate?
The canonical SMILES for iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate is C.COC(N)=S.NC(=S)ON=O.[Fe].
What is the InChIKey of iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate?
The InChIKey is LWRYMZXKUBQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NOS.CH2N2O2S.CH4.Fe/c1-4-2(3)5;2-1(6)5-3-4;;/h1H3,(H2,3,5);(H2,2,6);1H4;.
What are the key properties of iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate?
iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate has a molecular weight of 269.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;methane;O-methyl carbamothioate;O-nitroso carbamothioate is sourced from PubChem (CID 173080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).