[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid

C12H8N6O2S4 — CID 87511432

IUPAC[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
SMILESO=C(c1cnccn1)N(C(=S)S)N(C(=O)c1cnccn1)C(=S)S
InChIInChI=1S/C12H8N6O2S4/c19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8/h1-6H,(H,21,22)(H,23,24)
InChIKeyXZCOJGWJWWMMGW-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.20
Rot. Bonds2

About [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid

[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid (PubChem CID 87511432) has the molecular formula C12H8N6O2S4 and a molecular weight of 396.50 g/mol. Its IUPAC name is [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
PubChem CID87511432
Molecular FormulaC12H8N6O2S4
Molecular Weight396.50 g/mol
Exact Mass395.96
IUPAC Name[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
SMILESO=C(c1cnccn1)N(C(=S)S)N(C(=O)c1cnccn1)C(=S)S
InChIInChI=1S/C12H8N6O2S4/c19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8/h1-6H,(H,21,22)(H,23,24)
InChIKeyXZCOJGWJWWMMGW-UHFFFAOYSA-N
XLogP1.20
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511826
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)
CID 87511361
pyrazine-2-carbothioic S-acid
CID 87249006
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
N-hydroxy-N-methoxypyrazine-2-carboxamide
CID 54209854
dioxomolybdenum(2+);N-(pyrazine-2-carbonyl)-N-(sulfidocarbothioylamino)carbamodithioate
CID 87668906
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-(pyrazine-2-carbonylamino)carbamodithioate
CID 135545558
N-methyl-N-[2-(methylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 47112752

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The IUPAC name of [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid (CID 87511432) is [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The canonical SMILES for [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid is O=C(c1cnccn1)N(C(=S)S)N(C(=O)c1cnccn1)C(=S)S.
What is the InChIKey of [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The InChIKey is XZCOJGWJWWMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S4/c19-9(7-5-13-1-3-15-7)17(11(21)22)18(12(23)24)10(20)8-6-14-2-4-16-8/h1-6H,(H,21,22)(H,23,24).
What are the key properties of [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid has a molecular weight of 396.50 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid is sourced from PubChem (CID 87511432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).