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

C3H7N4O4S- — CID 174506620

IUPAC2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)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)/p-1
InChIKeyQMXLLIWZLKLQRD-UHFFFAOYSA-M
MW195.18 g/mol
LogP-2.90
Rot. Bonds4

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

2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane (PubChem CID 174506620) has the molecular formula C3H7N4O4S- and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane
PubChem CID174506620
Molecular FormulaC3H7N4O4S-
Molecular Weight195.18 g/mol
Exact Mass195.02
IUPAC Name2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)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)/p-1
InChIKeyQMXLLIWZLKLQRD-UHFFFAOYSA-M
XLogP-2.90
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane?
The IUPAC name of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane (CID 174506620) is 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane.
What is the SMILES notation for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane?
The canonical SMILES for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane is NC(N)=NCC(=O)ONS(=O)[O-].
What is the InChIKey of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane?
The InChIKey is QMXLLIWZLKLQRD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane?
2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane has a molecular weight of 195.18 g/mol, XLogP of -2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-1-oxo-1-(sulfinatoamino)oxyethane is sourced from PubChem (CID 174506620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).