dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)

C9H18FeN3O2S6 — CID 134094508

IUPACdimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)S(=O)[O-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
InChIInChI=1S/C3H7NO2S2.2C3H7NS2.Fe/c1-4(2)3(7)8(5)6;2*1-4(2)3(5)6;/h1-2H3,(H,5,6);2*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyAKLVLKXIWPSPRP-UHFFFAOYSA-K
MW448.51 g/mol
LogP0.47
Rot. Bonds

About dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)

dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+) (PubChem CID 134094508) has the molecular formula C9H18FeN3O2S6 and a molecular weight of 448.51 g/mol. Its IUPAC name is dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+).

Molecular Properties

Compound Namedimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)
PubChem CID134094508
Molecular FormulaC9H18FeN3O2S6
Molecular Weight448.51 g/mol
Exact Mass447.91
IUPAC Namedimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)S(=O)[O-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
InChIInChI=1S/C3H7NO2S2.2C3H7NS2.Fe/c1-4(2)3(7)8(5)6;2*1-4(2)3(5)6;/h1-2H3,(H,5,6);2*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyAKLVLKXIWPSPRP-UHFFFAOYSA-K
XLogP0.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis(N,N-dimethylcarbamodithioate);zirconium(4+)
CID 174384958
disodium bis(N,N-dimethylcarbamodithioate)
CID 160761819
potassium N,N-dimethylcarbamodithioate
CID 23662387
carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)
CID 173018200
zinc;bis(N,N-dimethylcarbamodithioate);fluoride;iodide
CID 22294344
azane;bicyclo[2.2.0]hexa-1,3,5-triene;N,N-dimethylmethanamine;hydrogen sulfite
CID 174631517
amino(sulfanylidene)methanesulfinate
CID 57256184
[methyl(sulfinato)amino]methane
CID 6415703
sodium N-methyl-N-sulfanylcarbamodithioate
CID 172812180
zinc;3-(dimethylamino)thiirane-2-thiolate;N,N-dimethylcarbamodithioate
CID 149053660
sodium 2-[methyl(sulfidocarbothioyl)amino]acetate
CID 102587922
[(disulfinatoamino)-sulfinatoamino]methane
CID 23174154

Frequently Asked Questions

What is the IUPAC name of dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)?
The IUPAC name of dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+) (CID 134094508) is dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+).
What is the SMILES notation for dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)?
The canonical SMILES for dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+) is CN(C)C(=S)S(=O)[O-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3].
What is the InChIKey of dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)?
The InChIKey is AKLVLKXIWPSPRP-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H7NO2S2.2C3H7NS2.Fe/c1-4(2)3(7)8(5)6;2*1-4(2)3(5)6;/h1-2H3,(H,5,6);2*1-2H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+)?
dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+) has a molecular weight of 448.51 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino(sulfanylidene)methanesulfinate;bis(N,N-dimethylcarbamodithioate);iron(3+) is sourced from PubChem (CID 134094508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).