[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium

C10H16N3S2+ — CID 59074684

IUPAC[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
SMILESC/[NH+]=C(\N)CCCSSc1ccccn1
InChIInChI=1S/C10H15N3S2/c1-12-9(11)5-4-8-14-15-10-6-2-3-7-13-10/h2-3,6-7H,4-5,8H2,1H3,(H2,11,12)/p+1
InChIKeyWSJJGOHVKWMJGT-UHFFFAOYSA-O
MW242.39 g/mol
LogP0.67
Rot. Bonds6

About [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium

[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium (PubChem CID 59074684) has the molecular formula C10H16N3S2+ and a molecular weight of 242.39 g/mol. Its IUPAC name is [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium.

Molecular Properties

Compound Name[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
PubChem CID59074684
Molecular FormulaC10H16N3S2+
Molecular Weight242.39 g/mol
Exact Mass242.08
IUPAC Name[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
SMILESC/[NH+]=C(\N)CCCSSc1ccccn1
InChIInChI=1S/C10H15N3S2/c1-12-9(11)5-4-8-14-15-10-6-2-3-7-13-10/h2-3,6-7H,4-5,8H2,1H3,(H2,11,12)/p+1
InChIKeyWSJJGOHVKWMJGT-UHFFFAOYSA-O
XLogP0.67
TPSA52.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
CID 88671235
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine
CID 158202412
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
7,9-bis(pyridin-2-yldisulfanyl)non-1-en-2-ol
CID 89140121
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
CID 161313106
N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
CID 166770333
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride
CID 158342134

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium?
The IUPAC name of [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium (CID 59074684) is [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium.
What is the SMILES notation for [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium?
The canonical SMILES for [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium is C/[NH+]=C(\N)CCCSSc1ccccn1.
What is the InChIKey of [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium?
The InChIKey is WSJJGOHVKWMJGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N3S2/c1-12-9(11)5-4-8-14-15-10-6-2-3-7-13-10/h2-3,6-7H,4-5,8H2,1H3,(H2,11,12)/p+1.
What are the key properties of [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium?
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium has a molecular weight of 242.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium is sourced from PubChem (CID 59074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).