[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).