2-aminoethanesulfonic acid;urea;hydrate

C3H13N3O5S — CID 134249189

IUPAC2-aminoethanesulfonic acid;urea;hydrate
SMILESNC(N)=O.NCCS(=O)(=O)O.O
InChIInChI=1S/C2H7NO3S.CH4N2O.H2O/c3-1-2-7(4,5)6;2-1(3)4;/h1-3H2,(H,4,5,6);(H4,2,3,4);1H2
InChIKeyNOGRYZGWIUJPBK-UHFFFAOYSA-N
MW203.22 g/mol
LogP-2.97
Rot. Bonds2

About 2-aminoethanesulfonic acid;urea;hydrate

2-aminoethanesulfonic acid;urea;hydrate (PubChem CID 134249189) has the molecular formula C3H13N3O5S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;urea;hydrate.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;urea;hydrate
PubChem CID134249189
Molecular FormulaC3H13N3O5S
Molecular Weight203.22 g/mol
Exact Mass203.06
IUPAC Name2-aminoethanesulfonic acid;urea;hydrate
SMILESNC(N)=O.NCCS(=O)(=O)O.O
InChIInChI=1S/C2H7NO3S.CH4N2O.H2O/c3-1-2-7(4,5)6;2-1(3)4;/h1-3H2,(H,4,5,6);(H4,2,3,4);1H2
InChIKeyNOGRYZGWIUJPBK-UHFFFAOYSA-N
XLogP-2.97
TPSA181.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-2.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
2-aminoethanesulfonic acid;formamide;hydrochloride
CID 173249387
2-aminoethanesulfonic acid;2-aminoethanol;manganese;zinc;dihydrochloride
CID 173378884
CID 22244101
CID 22244101
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
ethanesulfonic acid;urea
CID 159375044
2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
CID 19097590

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;urea;hydrate?
The IUPAC name of 2-aminoethanesulfonic acid;urea;hydrate (CID 134249189) is 2-aminoethanesulfonic acid;urea;hydrate.
What is the SMILES notation for 2-aminoethanesulfonic acid;urea;hydrate?
The canonical SMILES for 2-aminoethanesulfonic acid;urea;hydrate is NC(N)=O.NCCS(=O)(=O)O.O.
What is the InChIKey of 2-aminoethanesulfonic acid;urea;hydrate?
The InChIKey is NOGRYZGWIUJPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S.CH4N2O.H2O/c3-1-2-7(4,5)6;2-1(3)4;/h1-3H2,(H,4,5,6);(H4,2,3,4);1H2.
What are the key properties of 2-aminoethanesulfonic acid;urea;hydrate?
2-aminoethanesulfonic acid;urea;hydrate has a molecular weight of 203.22 g/mol, XLogP of -2.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;urea;hydrate is sourced from PubChem (CID 134249189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).