sodium 2-(methylcarbamothioylamino)ethanesulfonate

C4H9N2NaO3S2 — CID 18341753

IUPACsodium 2-(methylcarbamothioylamino)ethanesulfonate
SMILESCNC(=S)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na/c1-5-4(10)6-2-3-11(7,8)9;/h2-3H2,1H3,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyRLMQYUYHUCQXOG-UHFFFAOYSA-M
MW220.25 g/mol
LogP-4.37
Rot. Bonds3

About sodium 2-(methylcarbamothioylamino)ethanesulfonate

sodium 2-(methylcarbamothioylamino)ethanesulfonate (PubChem CID 18341753) has the molecular formula C4H9N2NaO3S2 and a molecular weight of 220.25 g/mol. Its IUPAC name is sodium 2-(methylcarbamothioylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(methylcarbamothioylamino)ethanesulfonate
PubChem CID18341753
Molecular FormulaC4H9N2NaO3S2
Molecular Weight220.25 g/mol
Exact Mass220.00
IUPAC Namesodium 2-(methylcarbamothioylamino)ethanesulfonate
SMILESCNC(=S)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na/c1-5-4(10)6-2-3-11(7,8)9;/h2-3H2,1H3,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyRLMQYUYHUCQXOG-UHFFFAOYSA-M
XLogP-4.37
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-4.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(methylcarbamothioylamino)ethanesulfonate?
The IUPAC name of sodium 2-(methylcarbamothioylamino)ethanesulfonate (CID 18341753) is sodium 2-(methylcarbamothioylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(methylcarbamothioylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(methylcarbamothioylamino)ethanesulfonate is CNC(=S)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(methylcarbamothioylamino)ethanesulfonate?
The InChIKey is RLMQYUYHUCQXOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N2O3S2.Na/c1-5-4(10)6-2-3-11(7,8)9;/h2-3H2,1H3,(H2,5,6,10)(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(methylcarbamothioylamino)ethanesulfonate?
sodium 2-(methylcarbamothioylamino)ethanesulfonate has a molecular weight of 220.25 g/mol, XLogP of -4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(methylcarbamothioylamino)ethanesulfonate is sourced from PubChem (CID 18341753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).