dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate

C7H4MoN4O3S4 — CID 87668906

IUPACdioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate
SMILESO=C(c1cnccn1)N(NC(=S)[S-])C(=S)[S-].O=[Mo+2]=O
InChIInChI=1S/C7H6N4OS4.Mo.2O/c12-5(4-3-8-1-2-9-4)11(7(15)16)10-6(13)14;;;/h1-3H,(H,15,16)(H2,10,13,14);;;/q;+2;;/p-2
InChIKeyKBSKCIPPDZFVJJ-UHFFFAOYSA-L
MW416.34 g/mol
LogP-0.15
Rot. Bonds1

About dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate

dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate (PubChem CID 87668906) has the molecular formula C7H4MoN4O3S4 and a molecular weight of 416.34 g/mol. Its IUPAC name is dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate.

Molecular Properties

Compound Namedioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate
PubChem CID87668906
Molecular FormulaC7H4MoN4O3S4
Molecular Weight416.34 g/mol
Exact Mass417.82
IUPAC Namedioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate
SMILESO=C(c1cnccn1)N(NC(=S)[S-])C(=S)[S-].O=[Mo+2]=O
InChIInChI=1S/C7H6N4OS4.Mo.2O/c12-5(4-3-8-1-2-9-4)11(7(15)16)10-6(13)14;;;/h1-3H,(H,15,16)(H2,10,13,14);;;/q;+2;;/p-2
InChIKeyKBSKCIPPDZFVJJ-UHFFFAOYSA-L
XLogP-0.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)
CID 87511431
N-(pyrazine-2-carbonylamino)carbamodithioate
CID 135545558
[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
N-hydroxy-N-methoxypyrazine-2-carboxamide
CID 54209854
N-methyl-N-piperidin-4-ylpyrazine-2-carboxamide
CID 43602062
N-tert-butylpyrazine-2-carbohydrazide
CID 23165237
N-methyl-N-piperidin-4-ylpyrazine-2-carboxamide;hydrochloride
CID 71641434
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
pyrazine-2-carbothioic S-acid
CID 87249006
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
N-methyl-N-[2-(methylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 47112752

Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate?
The IUPAC name of dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate (CID 87668906) is dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate.
What is the SMILES notation for dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate?
The canonical SMILES for dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate is O=C(c1cnccn1)N(NC(=S)[S-])C(=S)[S-].O=[Mo+2]=O.
What is the InChIKey of dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate?
The InChIKey is KBSKCIPPDZFVJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6N4OS4.Mo.2O/c12-5(4-3-8-1-2-9-4)11(7(15)16)10-6(13)14;;;/h1-3H,(H,15,16)(H2,10,13,14);;;/q;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate?
dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate has a molecular weight of 416.34 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate is sourced from PubChem (CID 87668906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).