[amino(2-aminoethylsulfanyl)methylidene]azanium bromide

C3H10BrN3S — CID 87392840

IUPAC[amino(2-aminoethylsulfanyl)methylidene]azanium bromide
SMILESNCCSC(N)=[NH2+].[Br-]
InChIInChI=1S/C3H9N3S.BrH/c4-1-2-7-3(5)6;/h1-2,4H2,(H3,5,6);1H
InChIKeyYFXFDZKYCRAMCM-UHFFFAOYSA-N
MW200.10 g/mol
LogP-5.24
Rot. Bonds2

About [amino(2-aminoethylsulfanyl)methylidene]azanium bromide

[amino(2-aminoethylsulfanyl)methylidene]azanium bromide (PubChem CID 87392840) has the molecular formula C3H10BrN3S and a molecular weight of 200.10 g/mol. Its IUPAC name is [amino(2-aminoethylsulfanyl)methylidene]azanium bromide.

Molecular Properties

Compound Name[amino(2-aminoethylsulfanyl)methylidene]azanium bromide
PubChem CID87392840
Molecular FormulaC3H10BrN3S
Molecular Weight200.10 g/mol
Exact Mass198.98
IUPAC Name[amino(2-aminoethylsulfanyl)methylidene]azanium bromide
SMILESNCCSC(N)=[NH2+].[Br-]
InChIInChI=1S/C3H9N3S.BrH/c4-1-2-7-3(5)6;/h1-2,4H2,(H3,5,6);1H
InChIKeyYFXFDZKYCRAMCM-UHFFFAOYSA-N
XLogP-5.24
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.10
LogP ≤ 5-5.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-aminoethylsulfanyl)methylidene]azanium bromide?
The IUPAC name of [amino(2-aminoethylsulfanyl)methylidene]azanium bromide (CID 87392840) is [amino(2-aminoethylsulfanyl)methylidene]azanium bromide.
What is the SMILES notation for [amino(2-aminoethylsulfanyl)methylidene]azanium bromide?
The canonical SMILES for [amino(2-aminoethylsulfanyl)methylidene]azanium bromide is NCCSC(N)=[NH2+].[Br-].
What is the InChIKey of [amino(2-aminoethylsulfanyl)methylidene]azanium bromide?
The InChIKey is YFXFDZKYCRAMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S.BrH/c4-1-2-7-3(5)6;/h1-2,4H2,(H3,5,6);1H.
What are the key properties of [amino(2-aminoethylsulfanyl)methylidene]azanium bromide?
[amino(2-aminoethylsulfanyl)methylidene]azanium bromide has a molecular weight of 200.10 g/mol, XLogP of -5.24, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(2-aminoethylsulfanyl)methylidene]azanium bromide is sourced from PubChem (CID 87392840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).