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

C10H21FeN4S8 — CID 173018200

IUPACcarbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].NC(=S)S.[Fe+3]
InChIInChI=1S/3C3H7NS2.CH3NS2.Fe/c3*1-4(2)3(5)6;2-1(3)4;/h3*1-2H3,(H,5,6);(H3,2,3,4);/q;;;;+3/p-3
InChIKeyAWIJLOIMLMRUFY-UHFFFAOYSA-K
MW509.69 g/mol
LogP1.30
Rot. Bonds

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

carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+) (PubChem CID 173018200) has the molecular formula C10H21FeN4S8 and a molecular weight of 509.69 g/mol. Its IUPAC name is carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+).

Molecular Properties

Compound Namecarbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)
PubChem CID173018200
Molecular FormulaC10H21FeN4S8
Molecular Weight509.69 g/mol
Exact Mass508.89
IUPAC Namecarbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].NC(=S)S.[Fe+3]
InChIInChI=1S/3C3H7NS2.CH3NS2.Fe/c3*1-4(2)3(5)6;2-1(3)4;/h3*1-2H3,(H,5,6);(H3,2,3,4);/q;;;;+3/p-3
InChIKeyAWIJLOIMLMRUFY-UHFFFAOYSA-K
XLogP1.30
TPSA35.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', '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
zinc;bis(N,N-dimethylcarbamodithioate);fluoride;iodide
CID 22294344
sodium N-methyl-N-sulfanylcarbamodithioate
CID 172812180
carbamothioic S-acid;bis(dimethylcarbamodithioic acid);zinc
CID 173305177
ethane;iron(3+);carbamodithioate
CID 175496222
CID 54599967
CID 54599967
dimethylcarbamodithioic acid;iron(2+)
CID 23619204
bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate
CID 172856917
sodium dimethylcarbamodithioic acid
CID 19877808
cerium;dimethylcarbamodithioic acid
CID 174758864

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)?
The IUPAC name of carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+) (CID 173018200) is carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+).
What is the SMILES notation for carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)?
The canonical SMILES for carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+) is CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].NC(=S)S.[Fe+3].
What is the InChIKey of carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)?
The InChIKey is AWIJLOIMLMRUFY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H7NS2.CH3NS2.Fe/c3*1-4(2)3(5)6;2-1(3)4;/h3*1-2H3,(H,5,6);(H3,2,3,4);/q;;;;+3/p-3.
What are the key properties of carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)?
carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+) has a molecular weight of 509.69 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+) is sourced from PubChem (CID 173018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).