bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)

C4H8MoN4S8 — CID 170850378

IUPACbis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
SMILESNC(=S)S.NC(=S)S.[H]N=C([S-])[S-].[H]N=C([S-])[S-].[Mo+4]
InChIInChI=1S/4CH3NS2.Mo/c4*2-1(3)4;/h4*(H3,2,3,4);/q;;;;+4/p-4
InChIKeyKHYKFSXXGRUKRE-UHFFFAOYSA-J
MW464.61 g/mol
LogP0.35
Rot. Bonds

About bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)

bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+) (PubChem CID 170850378) has the molecular formula C4H8MoN4S8 and a molecular weight of 464.61 g/mol. Its IUPAC name is bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+).

Molecular Properties

Compound Namebis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
PubChem CID170850378
Molecular FormulaC4H8MoN4S8
Molecular Weight464.61 g/mol
Exact Mass465.76
IUPAC Namebis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
SMILESNC(=S)S.NC(=S)S.[H]N=C([S-])[S-].[H]N=C([S-])[S-].[Mo+4]
InChIInChI=1S/4CH3NS2.Mo/c4*2-1(3)4;/h4*(H3,2,3,4);/q;;;;+4/p-4
InChIKeyKHYKFSXXGRUKRE-UHFFFAOYSA-J
XLogP0.35
TPSA99.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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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Frequently Asked Questions

What is the IUPAC name of bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)?
The IUPAC name of bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+) (CID 170850378) is bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+).
What is the SMILES notation for bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)?
The canonical SMILES for bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+) is NC(=S)S.NC(=S)S.[H]N=C([S-])[S-].[H]N=C([S-])[S-].[Mo+4].
What is the InChIKey of bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)?
The InChIKey is KHYKFSXXGRUKRE-UHFFFAOYSA-J. The full InChI is InChI=1S/4CH3NS2.Mo/c4*2-1(3)4;/h4*(H3,2,3,4);/q;;;;+4/p-4.
What are the key properties of bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)?
bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+) has a molecular weight of 464.61 g/mol, XLogP of 0.35, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+) is sourced from PubChem (CID 170850378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).