(diaminomethylideneamino) ethanesulfonate

C3H9N3O3S — CID 56606868

IUPAC(diaminomethylideneamino) ethanesulfonate
SMILESCCS(=O)(=O)ON=C(N)N
InChIInChI=1S/C3H9N3O3S/c1-2-10(7,8)9-6-3(4)5/h2H2,1H3,(H4,4,5,6)
InChIKeyGPQAOCOWGCROQR-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.46
Rot. Bonds3

About (diaminomethylideneamino) ethanesulfonate

(diaminomethylideneamino) ethanesulfonate (PubChem CID 56606868) has the molecular formula C3H9N3O3S and a molecular weight of 167.19 g/mol. Its IUPAC name is (diaminomethylideneamino) ethanesulfonate.

Molecular Properties

Compound Name(diaminomethylideneamino) ethanesulfonate
PubChem CID56606868
Molecular FormulaC3H9N3O3S
Molecular Weight167.19 g/mol
Exact Mass167.04
IUPAC Name(diaminomethylideneamino) ethanesulfonate
SMILESCCS(=O)(=O)ON=C(N)N
InChIInChI=1S/C3H9N3O3S/c1-2-10(7,8)9-6-3(4)5/h2H2,1H3,(H4,4,5,6)
InChIKeyGPQAOCOWGCROQR-UHFFFAOYSA-N
XLogP-1.46
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (diaminomethylideneamino) ethanesulfonate 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 (diaminomethylideneamino) ethanesulfonate?
The IUPAC name of (diaminomethylideneamino) ethanesulfonate (CID 56606868) is (diaminomethylideneamino) ethanesulfonate.
What is the SMILES notation for (diaminomethylideneamino) ethanesulfonate?
The canonical SMILES for (diaminomethylideneamino) ethanesulfonate is CCS(=O)(=O)ON=C(N)N.
What is the InChIKey of (diaminomethylideneamino) ethanesulfonate?
The InChIKey is GPQAOCOWGCROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O3S/c1-2-10(7,8)9-6-3(4)5/h2H2,1H3,(H4,4,5,6).
What are the key properties of (diaminomethylideneamino) ethanesulfonate?
(diaminomethylideneamino) ethanesulfonate has a molecular weight of 167.19 g/mol, XLogP of -1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) ethanesulfonate is sourced from PubChem (CID 56606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).