dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)

C24H14MoN12O6S8 — CID 87511431

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)
SMILESO=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=[Mo+2]=O
InChIInChI=1S/2C12H8N6O2S4.Mo.2O/c2*19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8;;;/h2*1-6H,(H,21,22)(H,23,24);;;/q;;+2;;/p-2
InChIKeyLHXOIYFZXLHEDL-UHFFFAOYSA-L
MW918.93 g/mol
LogP1.39
Rot. Bonds4

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate) (PubChem CID 87511431) has the molecular formula C24H14MoN12O6S8 and a molecular weight of 918.93 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)
PubChem CID87511431
Molecular FormulaC24H14MoN12O6S8
Molecular Weight918.93 g/mol
Exact Mass919.80
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)
SMILESO=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=[Mo+2]=O
InChIInChI=1S/2C12H8N6O2S4.Mo.2O/c2*19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8;;;/h2*1-6H,(H,21,22)(H,23,24);;;/q;;+2;;/p-2
InChIKeyLHXOIYFZXLHEDL-UHFFFAOYSA-L
XLogP1.39
TPSA218.50 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.93
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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

[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511432
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)
CID 87511361
dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate
CID 87668906
[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511826
N-(pyrazine-2-carbonylamino)carbamodithioate
CID 135545558
pyrazine-2-carbothioic S-acid
CID 87249006
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
N-hydroxy-N-methoxypyrazine-2-carboxamide
CID 54209854
N-tert-butylpyrazine-2-carbohydrazide
CID 23165237
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
potassium;hydride;pyrazine-2-carboxylic acid
CID 174693780
N-(2-methoxyethyl)-N-pentan-3-ylpyrazine-2-carboxamide
CID 56812386

Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate) (CID 87511431) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate) is O=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=C(c1cnccn1)N(C(=S)[S-])N(C(=O)c1cnccn1)C(=S)S.O=[Mo+2]=O.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)?
The InChIKey is LHXOIYFZXLHEDL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N6O2S4.Mo.2O/c2*19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8;;;/h2*1-6H,(H,21,22)(H,23,24);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate) has a molecular weight of 918.93 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate) is sourced from PubChem (CID 87511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).