disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate

C5H8N2Na2O5S2 — CID 18341757

IUPACdisodium;2-(2-sulfonatoethylcarbamothioylamino)acetate
SMILESO=C([O-])CNC(=S)NCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H10N2O5S2.2Na/c8-4(9)3-7-5(13)6-1-2-14(10,11)12;;/h1-3H2,(H,8,9)(H2,6,7,13)(H,10,11,12);;/q;2*+1/p-2
InChIKeyURSHASFTHZAVOF-UHFFFAOYSA-L
MW286.24 g/mol
LogP-9.25
Rot. Bonds5

About disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate

disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate (PubChem CID 18341757) has the molecular formula C5H8N2Na2O5S2 and a molecular weight of 286.24 g/mol. Its IUPAC name is disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate.

Molecular Properties

Compound Namedisodium;2-(2-sulfonatoethylcarbamothioylamino)acetate
PubChem CID18341757
Molecular FormulaC5H8N2Na2O5S2
Molecular Weight286.24 g/mol
Exact Mass285.97
IUPAC Namedisodium;2-(2-sulfonatoethylcarbamothioylamino)acetate
SMILESO=C([O-])CNC(=S)NCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H10N2O5S2.2Na/c8-4(9)3-7-5(13)6-1-2-14(10,11)12;;/h1-3H2,(H,8,9)(H2,6,7,13)(H,10,11,12);;/q;2*+1/p-2
InChIKeyURSHASFTHZAVOF-UHFFFAOYSA-L
XLogP-9.25
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-9.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
CID 24905947
potassium 2-(carbamoylamino)ethanesulfonate
CID 23671517
zinc;bis(2-acetamidoethanesulfonate);dihydrate
CID 173024428
sodium 2-(carboxyamino)acetate
CID 58758121
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
sodium 2-(methylamino)ethanesulfonate
CID 23684896
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
2-(carboxymethylcarbamothioylamino)acetic acid
CID 22218994
2-[(2-phenylacetyl)amino]ethanesulfonate
CID 2179692
2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate
CID 74652428
sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate
CID 20688335
1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
CID 115675105

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate?
The IUPAC name of disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate (CID 18341757) is disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate.
What is the SMILES notation for disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate?
The canonical SMILES for disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate is O=C([O-])CNC(=S)NCCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate?
The InChIKey is URSHASFTHZAVOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H10N2O5S2.2Na/c8-4(9)3-7-5(13)6-1-2-14(10,11)12;;/h1-3H2,(H,8,9)(H2,6,7,13)(H,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate?
disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate has a molecular weight of 286.24 g/mol, XLogP of -9.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-sulfonatoethylcarbamothioylamino)acetate is sourced from PubChem (CID 18341757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).