[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid

C11H14N6OS4 — CID 87511826

IUPAC[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
SMILESO=C(c1cnccn1)N(C(=S)S)N(C(=S)S)N1CCNCC1
InChIInChI=1S/C11H14N6OS4/c18-9(8-7-13-1-2-14-8)16(10(19)20)17(11(21)22)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H,19,20)(H,21,22)
InChIKeyNIUJNAIPXJXMLQ-UHFFFAOYSA-N
MW374.54 g/mol
LogP0.39
Rot. Bonds2

About [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid

[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid (PubChem CID 87511826) has the molecular formula C11H14N6OS4 and a molecular weight of 374.54 g/mol. Its IUPAC name is [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
PubChem CID87511826
Molecular FormulaC11H14N6OS4
Molecular Weight374.54 g/mol
Exact Mass374.01
IUPAC Name[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
SMILESO=C(c1cnccn1)N(C(=S)S)N(C(=S)S)N1CCNCC1
InChIInChI=1S/C11H14N6OS4/c18-9(8-7-13-1-2-14-8)16(10(19)20)17(11(21)22)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H,19,20)(H,21,22)
InChIKeyNIUJNAIPXJXMLQ-UHFFFAOYSA-N
XLogP0.39
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511432
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(pyrazine-2-carbonyl)carbamodithioate)
CID 87511431
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)
CID 87511361
N-methyl-N-piperidin-4-ylpyrazine-2-carboxamide
CID 43602062
[dithiocarboxy(morpholin-4-yl)amino]-pyrazin-2-ylcarbamodithioic acid
CID 87511334
N-methyl-N-piperidin-4-ylpyrazine-2-carboxamide;hydrochloride
CID 71641434
[4-(azetidin-3-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 66203494
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
pyrazine-2-carbothioic S-acid
CID 87249006
(2-methylpiperazin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71639489
N-hydroxy-N-methoxypyrazine-2-carboxamide
CID 54209854
1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl(pyrazin-2-yl)methanone
CID 141072428

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The IUPAC name of [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid (CID 87511826) is [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The canonical SMILES for [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid is O=C(c1cnccn1)N(C(=S)S)N(C(=S)S)N1CCNCC1.
What is the InChIKey of [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
The InChIKey is NIUJNAIPXJXMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS4/c18-9(8-7-13-1-2-14-8)16(10(19)20)17(11(21)22)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H,19,20)(H,21,22).
What are the key properties of [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid?
[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid has a molecular weight of 374.54 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid is sourced from PubChem (CID 87511826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).