4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide

C6H18I2N6S2 — CID 131882361

IUPAC4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
SMILESI.I.N/N=C(\N)SCCCCS/C(N)=N/N
InChIInChI=1S/C6H16N6S2.2HI/c7-5(11-9)13-3-1-2-4-14-6(8)12-10;;/h1-4,9-10H2,(H2,7,11)(H2,8,12);2*1H
InChIKeySIOHFYLYUOIJBT-UHFFFAOYSA-N
MW492.19 g/mol
LogP0.85
Rot. Bonds5

About 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide

4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide (PubChem CID 131882361) has the molecular formula C6H18I2N6S2 and a molecular weight of 492.19 g/mol. Its IUPAC name is 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide.

Molecular Properties

Compound Name4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
PubChem CID131882361
Molecular FormulaC6H18I2N6S2
Molecular Weight492.19 g/mol
Exact Mass491.91
IUPAC Name4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
SMILESI.I.N/N=C(\N)SCCCCS/C(N)=N/N
InChIInChI=1S/C6H16N6S2.2HI/c7-5(11-9)13-3-1-2-4-14-6(8)12-10;;/h1-4,9-10H2,(H2,7,11)(H2,8,12);2*1H
InChIKeySIOHFYLYUOIJBT-UHFFFAOYSA-N
XLogP0.85
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.19
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide?
The IUPAC name of 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide (CID 131882361) is 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide.
What is the SMILES notation for 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide?
The canonical SMILES for 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide is I.I.N/N=C(\N)SCCCCS/C(N)=N/N.
What is the InChIKey of 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide?
The InChIKey is SIOHFYLYUOIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N6S2.2HI/c7-5(11-9)13-3-1-2-4-14-6(8)12-10;;/h1-4,9-10H2,(H2,7,11)(H2,8,12);2*1H.
What are the key properties of 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide?
4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide has a molecular weight of 492.19 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide is sourced from PubChem (CID 131882361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).