[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide

C3H11Br2N3S — CID 23616117

IUPAC[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide
SMILESBr.C[C@@H](N)SC(N)=[NH2+].[Br-]
InChIInChI=1S/C3H9N3S.2BrH/c1-2(4)7-3(5)6;;/h2H,4H2,1H3,(H3,5,6);2*1H/t2-;;/m0../s1
InChIKeyPITXALBMXWIBMG-JIZZDEOASA-N
MW281.02 g/mol
LogP-4.32
Rot. Bonds1

About [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide

[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide (PubChem CID 23616117) has the molecular formula C3H11Br2N3S and a molecular weight of 281.02 g/mol. Its IUPAC name is [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide.

Molecular Properties

Compound Name[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide
PubChem CID23616117
Molecular FormulaC3H11Br2N3S
Molecular Weight281.02 g/mol
Exact Mass278.90
IUPAC Name[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide
SMILESBr.C[C@@H](N)SC(N)=[NH2+].[Br-]
InChIInChI=1S/C3H9N3S.2BrH/c1-2(4)7-3(5)6;;/h2H,4H2,1H3,(H3,5,6);2*1H/t2-;;/m0../s1
InChIKeyPITXALBMXWIBMG-JIZZDEOASA-N
XLogP-4.32
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.02
LogP ≤ 5-4.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide?
The IUPAC name of [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide (CID 23616117) is [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide.
What is the SMILES notation for [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide?
The canonical SMILES for [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide is Br.C[C@@H](N)SC(N)=[NH2+].[Br-].
What is the InChIKey of [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide?
The InChIKey is PITXALBMXWIBMG-JIZZDEOASA-N. The full InChI is InChI=1S/C3H9N3S.2BrH/c1-2(4)7-3(5)6;;/h2H,4H2,1H3,(H3,5,6);2*1H/t2-;;/m0../s1.
What are the key properties of [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide?
[amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide has a molecular weight of 281.02 g/mol, XLogP of -4.32, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(1S)-1-aminoethyl]sulfanylmethylidene]azanium;bromide;hydrobromide is sourced from PubChem (CID 23616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).