tris(N,N-dimethylcarbamodithioate);iron(3+)

C9H18FeN3S6 — CID 26710

IUPACtris(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
InChIInChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyWHDGWKAJBYRJJL-UHFFFAOYSA-K
MW416.51 g/mol
LogP1.14
Rot. Bonds

About tris(N,N-dimethylcarbamodithioate);iron(3+)

tris(N,N-dimethylcarbamodithioate);iron(3+) (PubChem CID 26710) has the molecular formula C9H18FeN3S6 and a molecular weight of 416.51 g/mol. Its IUPAC name is tris(N,N-dimethylcarbamodithioate);iron(3+).

Molecular Properties

Compound Nametris(N,N-dimethylcarbamodithioate);iron(3+)
PubChem CID26710
Molecular FormulaC9H18FeN3S6
Molecular Weight416.51 g/mol
Exact Mass415.92
IUPAC Nametris(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
InChIInChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyWHDGWKAJBYRJJL-UHFFFAOYSA-K
XLogP1.14
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiram
CID 5455
Fuklasin
CID 86289068
Bismuth tris(dimethyldithiocarbamate)
CID 560564
Asomate
CID 19167
Bis(dimethylthiocarbamoyl) tetrasulfide
CID 66810
(OC-6-11)-Tris(N,N-dimethylcarbamodithioato-kappaS,kappaS')chromium
CID 204128
Aluminum, tris(dimethyldithiocarbamato)-
CID 3045526
(dimethylcarbamothioyldisulfanyl)carbothioylsulfanyl N,N-dimethylcarbamodithioate
CID 226437
N,N-dimethylcarbamodithioate;iron(3+)
CID 12891182
DMDTC-Fe(II)
CID 472182
Tetramethylthiuram trisulfide
CID 225652
Bismuth,tris(N,N-dimethylcarbamodithioato-kS,kS')-, (OC-6-11)-
CID 30557

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethylcarbamodithioate);iron(3+)?
The IUPAC name of tris(N,N-dimethylcarbamodithioate);iron(3+) (CID 26710) is tris(N,N-dimethylcarbamodithioate);iron(3+).
What is the SMILES notation for tris(N,N-dimethylcarbamodithioate);iron(3+)?
The canonical SMILES for tris(N,N-dimethylcarbamodithioate);iron(3+) is CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3].
What is the InChIKey of tris(N,N-dimethylcarbamodithioate);iron(3+)?
The InChIKey is WHDGWKAJBYRJJL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of tris(N,N-dimethylcarbamodithioate);iron(3+)?
tris(N,N-dimethylcarbamodithioate);iron(3+) has a molecular weight of 416.51 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethylcarbamodithioate);iron(3+) is sourced from PubChem (CID 26710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).