2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane

C3H8N4O4S — CID 174506621

IUPAC2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane
SMILESNC(N)=NCC(=O)ONS(=O)O
InChIInChI=1S/C3H8N4O4S/c4-3(5)6-1-2(8)11-7-12(9)10/h7H,1H2,(H,9,10)(H4,4,5,6)
InChIKeyQMXLLIWZLKLQRD-UHFFFAOYSA-N
MW196.19 g/mol
LogP-2.56
Rot. Bonds4

About 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane

2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane (PubChem CID 174506621) has the molecular formula C3H8N4O4S and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane
PubChem CID174506621
Molecular FormulaC3H8N4O4S
Molecular Weight196.19 g/mol
Exact Mass196.03
IUPAC Name2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane
SMILESNC(N)=NCC(=O)ONS(=O)O
InChIInChI=1S/C3H8N4O4S/c4-3(5)6-1-2(8)11-7-12(9)10/h7H,1H2,(H,9,10)(H4,4,5,6)
InChIKeyQMXLLIWZLKLQRD-UHFFFAOYSA-N
XLogP-2.56
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 5-2.56
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane 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 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane?
The IUPAC name of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane (CID 174506621) is 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane.
What is the SMILES notation for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane?
The canonical SMILES for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane is NC(N)=NCC(=O)ONS(=O)O.
What is the InChIKey of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane?
The InChIKey is QMXLLIWZLKLQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4O4S/c4-3(5)6-1-2(8)11-7-12(9)10/h7H,1H2,(H,9,10)(H4,4,5,6).
What are the key properties of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane?
2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane has a molecular weight of 196.19 g/mol, XLogP of -2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinoamino)oxyethane is sourced from PubChem (CID 174506621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).