1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine

C12H20N4S2 — CID 158202412

IUPAC1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCSSc1ccccn1
InChIInChI=1S/C12H20N4S2/c1-12(2,3)16-11(13)15-8-9-17-18-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H3,13,15,16)
InChIKeyMCVFMBYCZZMBJE-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.52
Rot. Bonds5

About 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine

1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine (PubChem CID 158202412) has the molecular formula C12H20N4S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine
PubChem CID158202412
Molecular FormulaC12H20N4S2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCSSc1ccccn1
InChIInChI=1S/C12H20N4S2/c1-12(2,3)16-11(13)15-8-9-17-18-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H3,13,15,16)
InChIKeyMCVFMBYCZZMBJE-UHFFFAOYSA-N
XLogP2.52
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
CID 166770333
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
CID 88671235
1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111047656
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952
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-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine (CID 158202412) is 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCSSc1ccccn1.
What is the InChIKey of 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine?
The InChIKey is MCVFMBYCZZMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S2/c1-12(2,3)16-11(13)15-8-9-17-18-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H3,13,15,16).
What are the key properties of 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine?
1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine has a molecular weight of 284.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine is sourced from PubChem (CID 158202412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).