diaminomethylideneazanium;2-sulfanylethanesulfonate

C3H11N3O3S2 — CID 158163268

IUPACdiaminomethylideneazanium;2-sulfanylethanesulfonate
SMILESNC(N)=[NH2+].O=S(=O)([O-])CCS
InChIInChI=1S/C2H6O3S2.CH5N3/c3-7(4,5)2-1-6;2-1(3)4/h6H,1-2H2,(H,3,4,5);(H5,2,3,4)
InChIKeyFWNNNHAIVIWGBS-UHFFFAOYSA-N
MW201.27 g/mol
LogP-3.52
Rot. Bonds2

About diaminomethylideneazanium;2-sulfanylethanesulfonate

diaminomethylideneazanium;2-sulfanylethanesulfonate (PubChem CID 158163268) has the molecular formula C3H11N3O3S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is diaminomethylideneazanium;2-sulfanylethanesulfonate.

Molecular Properties

Compound Namediaminomethylideneazanium;2-sulfanylethanesulfonate
PubChem CID158163268
Molecular FormulaC3H11N3O3S2
Molecular Weight201.27 g/mol
Exact Mass201.02
IUPAC Namediaminomethylideneazanium;2-sulfanylethanesulfonate
SMILESNC(N)=[NH2+].O=S(=O)([O-])CCS
InChIInChI=1S/C2H6O3S2.CH5N3/c3-7(4,5)2-1-6;2-1(3)4/h6H,1-2H2,(H,3,4,5);(H5,2,3,4)
InChIKeyFWNNNHAIVIWGBS-UHFFFAOYSA-N
XLogP-3.52
TPSA134.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-3.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze diaminomethylideneazanium;2-sulfanylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diaminomethylideneazanium;2-sulfanylethanesulfonate?
The IUPAC name of diaminomethylideneazanium;2-sulfanylethanesulfonate (CID 158163268) is diaminomethylideneazanium;2-sulfanylethanesulfonate.
What is the SMILES notation for diaminomethylideneazanium;2-sulfanylethanesulfonate?
The canonical SMILES for diaminomethylideneazanium;2-sulfanylethanesulfonate is NC(N)=[NH2+].O=S(=O)([O-])CCS.
What is the InChIKey of diaminomethylideneazanium;2-sulfanylethanesulfonate?
The InChIKey is FWNNNHAIVIWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S2.CH5N3/c3-7(4,5)2-1-6;2-1(3)4/h6H,1-2H2,(H,3,4,5);(H5,2,3,4).
What are the key properties of diaminomethylideneazanium;2-sulfanylethanesulfonate?
diaminomethylideneazanium;2-sulfanylethanesulfonate has a molecular weight of 201.27 g/mol, XLogP of -3.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;2-sulfanylethanesulfonate is sourced from PubChem (CID 158163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).