2-(aminocarbamothioylamino)ethanesulfonic acid

C3H9N3O3S2 — CID 139653021

IUPAC2-(aminocarbamothioylamino)ethanesulfonic acid
SMILESNNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C3H9N3O3S2/c4-6-3(10)5-1-2-11(7,8)9/h1-2,4H2,(H2,5,6,10)(H,7,8,9)
InChIKeyHBOCPPQUFOJESE-UHFFFAOYSA-N
MW199.26 g/mol
LogP-1.79
Rot. Bonds3

About 2-(aminocarbamothioylamino)ethanesulfonic acid

2-(aminocarbamothioylamino)ethanesulfonic acid (PubChem CID 139653021) has the molecular formula C3H9N3O3S2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(aminocarbamothioylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(aminocarbamothioylamino)ethanesulfonic acid
PubChem CID139653021
Molecular FormulaC3H9N3O3S2
Molecular Weight199.26 g/mol
Exact Mass199.01
IUPAC Name2-(aminocarbamothioylamino)ethanesulfonic acid
SMILESNNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C3H9N3O3S2/c4-6-3(10)5-1-2-11(7,8)9/h1-2,4H2,(H2,5,6,10)(H,7,8,9)
InChIKeyHBOCPPQUFOJESE-UHFFFAOYSA-N
XLogP-1.79
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

Sodium 1-amino-3-(2-sulfinatoethyl)thiourea
CID 18341744
2-(Carbamothioylamino)ethanesulfonic acid
CID 18341768
Sodium 2-(aminocarbamothioylamino)ethanesulfinate
CID 23394740
Sodium (2-sulfoethylcarbamothioylamino)azanide
CID 139653020
Sodium 2-(aminocarbamothioylamino)ethanesulfonate
CID 158430165
2-(Aminocarbamothioylamino)ethanesulfinate
CID 18341745
2-(Aminocarbamothioylamino)ethanesulfinic acid
CID 23394741
1-Amino-3-(2-sulfamoylethyl)thiourea
CID 43552458
1-Amino-3-(2-methylsulfonylethyl)thiourea
CID 60919271
1-Amino-3-(3-sulfamoylpropyl)thiourea
CID 61883254
1-Amino-3-(2-ethylsulfonylethyl)thiourea
CID 105780839
1-Amino-3-[2-(methylsulfamoyl)ethyl]thiourea
CID 106339435

Frequently Asked Questions

What is the IUPAC name of 2-(aminocarbamothioylamino)ethanesulfonic acid?
The IUPAC name of 2-(aminocarbamothioylamino)ethanesulfonic acid (CID 139653021) is 2-(aminocarbamothioylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(aminocarbamothioylamino)ethanesulfonic acid?
The canonical SMILES for 2-(aminocarbamothioylamino)ethanesulfonic acid is NNC(=S)NCCS(=O)(=O)O.
What is the InChIKey of 2-(aminocarbamothioylamino)ethanesulfonic acid?
The InChIKey is HBOCPPQUFOJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O3S2/c4-6-3(10)5-1-2-11(7,8)9/h1-2,4H2,(H2,5,6,10)(H,7,8,9).
What are the key properties of 2-(aminocarbamothioylamino)ethanesulfonic acid?
2-(aminocarbamothioylamino)ethanesulfonic acid has a molecular weight of 199.26 g/mol, XLogP of -1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminocarbamothioylamino)ethanesulfonic acid is sourced from PubChem (CID 139653021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).