sodium 2-(aminocarbamothioylamino)ethanesulfonate

C3H8N3NaO3S2 — CID 158430165

IUPACsodium 2-(aminocarbamothioylamino)ethanesulfonate
SMILESNNC(=S)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H9N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h1-2,4H2,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyCSPILDORRPBVMP-UHFFFAOYSA-M
MW221.24 g/mol
LogP-5.13
Rot. Bonds3

About sodium 2-(aminocarbamothioylamino)ethanesulfonate

sodium 2-(aminocarbamothioylamino)ethanesulfonate (PubChem CID 158430165) has the molecular formula C3H8N3NaO3S2 and a molecular weight of 221.24 g/mol. Its IUPAC name is sodium 2-(aminocarbamothioylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(aminocarbamothioylamino)ethanesulfonate
PubChem CID158430165
Molecular FormulaC3H8N3NaO3S2
Molecular Weight221.24 g/mol
Exact Mass220.99
IUPAC Namesodium 2-(aminocarbamothioylamino)ethanesulfonate
SMILESNNC(=S)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H9N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h1-2,4H2,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyCSPILDORRPBVMP-UHFFFAOYSA-M
XLogP-5.13
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-5.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(aminocarbamothioylamino)ethanesulfonate?
The IUPAC name of sodium 2-(aminocarbamothioylamino)ethanesulfonate (CID 158430165) is sodium 2-(aminocarbamothioylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(aminocarbamothioylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(aminocarbamothioylamino)ethanesulfonate is NNC(=S)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(aminocarbamothioylamino)ethanesulfonate?
The InChIKey is CSPILDORRPBVMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h1-2,4H2,(H2,5,6,10)(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(aminocarbamothioylamino)ethanesulfonate?
sodium 2-(aminocarbamothioylamino)ethanesulfonate has a molecular weight of 221.24 g/mol, XLogP of -5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(aminocarbamothioylamino)ethanesulfonate is sourced from PubChem (CID 158430165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).