[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide

C3H11Br2N3S — CID 43835334

IUPAC[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide
SMILESNC(=[NH2+])SCC[NH3+].[Br-].[Br-]
InChIInChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
InChIKeyXDVMCVGTDUKDHL-UHFFFAOYSA-N
MW281.02 g/mol
LogP-8.96
Rot. Bonds2

About [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide

[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide (PubChem CID 43835334) has the molecular formula C3H11Br2N3S and a molecular weight of 281.02 g/mol. Its IUPAC name is [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide.

Molecular Properties

Compound Name[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide
PubChem CID43835334
Molecular FormulaC3H11Br2N3S
Molecular Weight281.02 g/mol
Exact Mass278.90
IUPAC Name[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide
SMILESNC(=[NH2+])SCC[NH3+].[Br-].[Br-]
InChIInChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
InChIKeyXDVMCVGTDUKDHL-UHFFFAOYSA-N
XLogP-8.96
TPSA79.25 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.02
LogP ≤ 5-8.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide?
The IUPAC name of [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide (CID 43835334) is [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide.
What is the SMILES notation for [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide?
The canonical SMILES for [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide is NC(=[NH2+])SCC[NH3+].[Br-].[Br-].
What is the InChIKey of [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide?
The InChIKey is XDVMCVGTDUKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H.
What are the key properties of [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide?
[amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide has a molecular weight of 281.02 g/mol, XLogP of -8.96, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(2-azaniumylethylsulfanyl)methylidene]azanium dibromide is sourced from PubChem (CID 43835334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).