2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid

C4H9N3O4S2 — CID 155896117

IUPAC2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid
SMILESNC(N)=NC(=O)SCCS(=O)(=O)O
InChIInChI=1S/C4H9N3O4S2/c5-3(6)7-4(8)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H4,5,6,7,8)
InChIKeyLUZSWZVYJVZDFY-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.00
Rot. Bonds3

About 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid

2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid (PubChem CID 155896117) has the molecular formula C4H9N3O4S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid
PubChem CID155896117
Molecular FormulaC4H9N3O4S2
Molecular Weight227.27 g/mol
Exact Mass227.00
IUPAC Name2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid
SMILESNC(N)=NC(=O)SCCS(=O)(=O)O
InChIInChI=1S/C4H9N3O4S2/c5-3(6)7-4(8)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H4,5,6,7,8)
InChIKeyLUZSWZVYJVZDFY-UHFFFAOYSA-N
XLogP-1.00
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid?
The IUPAC name of 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid (CID 155896117) is 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid.
What is the SMILES notation for 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid?
The canonical SMILES for 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid is NC(N)=NC(=O)SCCS(=O)(=O)O.
What is the InChIKey of 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid?
The InChIKey is LUZSWZVYJVZDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O4S2/c5-3(6)7-4(8)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H4,5,6,7,8).
What are the key properties of 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid?
2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid has a molecular weight of 227.27 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid is sourced from PubChem (CID 155896117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).