[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid

C12H22N4S4 — CID 87511868

IUPAC[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid
SMILESS=C(S)N(N1CCCCC1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/C12H22N4S4/c17-11(18)15(13-7-3-1-4-8-13)16(12(19)20)14-9-5-2-6-10-14/h1-10H2,(H,17,18)(H,19,20)
InChIKeyIDWFKAFXSMWATQ-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.74
Rot. Bonds2

About [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid

[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid (PubChem CID 87511868) has the molecular formula C12H22N4S4 and a molecular weight of 350.60 g/mol. Its IUPAC name is [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid
PubChem CID87511868
Molecular FormulaC12H22N4S4
Molecular Weight350.60 g/mol
Exact Mass350.07
IUPAC Name[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid
SMILESS=C(S)N(N1CCCCC1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/C12H22N4S4/c17-11(18)15(13-7-3-1-4-8-13)16(12(19)20)14-9-5-2-6-10-14/h1-10H2,(H,17,18)(H,19,20)
InChIKeyIDWFKAFXSMWATQ-UHFFFAOYSA-N
XLogP2.74
TPSA12.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid?
The IUPAC name of [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid (CID 87511868) is [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid?
The canonical SMILES for [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid is S=C(S)N(N1CCCCC1)N(C(=S)S)N1CCCCC1.
What is the InChIKey of [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid?
The InChIKey is IDWFKAFXSMWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S4/c17-11(18)15(13-7-3-1-4-8-13)16(12(19)20)14-9-5-2-6-10-14/h1-10H2,(H,17,18)(H,19,20).
What are the key properties of [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid?
[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid has a molecular weight of 350.60 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid is sourced from PubChem (CID 87511868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).