sodium (ethylcarbamothioylamino)methanesulfonate

C4H9N2NaO3S2 — CID 18341864

IUPACsodium (ethylcarbamothioylamino)methanesulfonate
SMILESCCNC(=S)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na/c1-2-5-4(10)6-3-11(7,8)9;/h2-3H2,1H3,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyGFAJELILISGZCY-UHFFFAOYSA-M
MW220.25 g/mol
LogP-4.02
Rot. Bonds3

About sodium (ethylcarbamothioylamino)methanesulfonate

sodium (ethylcarbamothioylamino)methanesulfonate (PubChem CID 18341864) has the molecular formula C4H9N2NaO3S2 and a molecular weight of 220.25 g/mol. Its IUPAC name is sodium (ethylcarbamothioylamino)methanesulfonate.

Molecular Properties

Compound Namesodium (ethylcarbamothioylamino)methanesulfonate
PubChem CID18341864
Molecular FormulaC4H9N2NaO3S2
Molecular Weight220.25 g/mol
Exact Mass220.00
IUPAC Namesodium (ethylcarbamothioylamino)methanesulfonate
SMILESCCNC(=S)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na/c1-2-5-4(10)6-3-11(7,8)9;/h2-3H2,1H3,(H2,5,6,10)(H,7,8,9);/q;+1/p-1
InChIKeyGFAJELILISGZCY-UHFFFAOYSA-M
XLogP-4.02
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 ≤ 5-4.02
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 (ethylcarbamothioylamino)methanesulfonate?
The IUPAC name of sodium (ethylcarbamothioylamino)methanesulfonate (CID 18341864) is sodium (ethylcarbamothioylamino)methanesulfonate.
What is the SMILES notation for sodium (ethylcarbamothioylamino)methanesulfonate?
The canonical SMILES for sodium (ethylcarbamothioylamino)methanesulfonate is CCNC(=S)NCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (ethylcarbamothioylamino)methanesulfonate?
The InChIKey is GFAJELILISGZCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N2O3S2.Na/c1-2-5-4(10)6-3-11(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 (ethylcarbamothioylamino)methanesulfonate?
sodium (ethylcarbamothioylamino)methanesulfonate has a molecular weight of 220.25 g/mol, XLogP of -4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (ethylcarbamothioylamino)methanesulfonate is sourced from PubChem (CID 18341864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).