tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum

C20H40I3MoN4S8-4 — CID 5149899

IUPACtetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].I[Mo](I)I
InChIInChI=1S/4C5H11NS2.3HI.Mo/c4*1-3-6(4-2)5(7)8;;;;/h4*3-4H2,1-2H3,(H,7,8);3*1H;/q;;;;;;;+3/p-7
InChIKeyXNNINFHBWWVNLM-UHFFFAOYSA-G
MW1069.76 g/mol
LogP7.29
Rot. Bonds8

About tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum

tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum (PubChem CID 5149899) has the molecular formula C20H40I3MoN4S8-4 and a molecular weight of 1069.76 g/mol. Its IUPAC name is tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum.

Molecular Properties

Compound Nametetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum
PubChem CID5149899
Molecular FormulaC20H40I3MoN4S8-4
Molecular Weight1069.76 g/mol
Exact Mass1070.72
IUPAC Nametetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].I[Mo](I)I
InChIInChI=1S/4C5H11NS2.3HI.Mo/c4*1-3-6(4-2)5(7)8;;;;/h4*3-4H2,1-2H3,(H,7,8);3*1H;/q;;;;;;;+3/p-7
InChIKeyXNNINFHBWWVNLM-UHFFFAOYSA-G
XLogP7.29
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.76
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum?
The IUPAC name of tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum (CID 5149899) is tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum.
What is the SMILES notation for tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum?
The canonical SMILES for tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum is CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].I[Mo](I)I.
What is the InChIKey of tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum?
The InChIKey is XNNINFHBWWVNLM-UHFFFAOYSA-G. The full InChI is InChI=1S/4C5H11NS2.3HI.Mo/c4*1-3-6(4-2)5(7)8;;;;/h4*3-4H2,1-2H3,(H,7,8);3*1H;/q;;;;;;;+3/p-7.
What are the key properties of tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum?
tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum has a molecular weight of 1069.76 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum is sourced from PubChem (CID 5149899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).