2-(carbamothioylamino)ethanesulfonic acid

C3H8N2O3S2 — CID 18341768

IUPAC2-(carbamothioylamino)ethanesulfonic acid
SMILESNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C3H8N2O3S2/c4-3(9)5-1-2-10(6,7)8/h1-2H2,(H3,4,5,9)(H,6,7,8)
InChIKeyGBDKSZDFOBMMKI-UHFFFAOYSA-N
MW184.24 g/mol
LogP-1.29
Rot. Bonds3

About 2-(carbamothioylamino)ethanesulfonic acid

2-(carbamothioylamino)ethanesulfonic acid (PubChem CID 18341768) has the molecular formula C3H8N2O3S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(carbamothioylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)ethanesulfonic acid
PubChem CID18341768
Molecular FormulaC3H8N2O3S2
Molecular Weight184.24 g/mol
Exact Mass184.00
IUPAC Name2-(carbamothioylamino)ethanesulfonic acid
SMILESNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C3H8N2O3S2/c4-3(9)5-1-2-10(6,7)8/h1-2H2,(H3,4,5,9)(H,6,7,8)
InChIKeyGBDKSZDFOBMMKI-UHFFFAOYSA-N
XLogP-1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(carbamothioylamino)ethanesulfonic acid?
The IUPAC name of 2-(carbamothioylamino)ethanesulfonic acid (CID 18341768) is 2-(carbamothioylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(carbamothioylamino)ethanesulfonic acid?
The canonical SMILES for 2-(carbamothioylamino)ethanesulfonic acid is NC(=S)NCCS(=O)(=O)O.
What is the InChIKey of 2-(carbamothioylamino)ethanesulfonic acid?
The InChIKey is GBDKSZDFOBMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3S2/c4-3(9)5-1-2-10(6,7)8/h1-2H2,(H3,4,5,9)(H,6,7,8).
What are the key properties of 2-(carbamothioylamino)ethanesulfonic acid?
2-(carbamothioylamino)ethanesulfonic acid has a molecular weight of 184.24 g/mol, XLogP of -1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)ethanesulfonic acid is sourced from PubChem (CID 18341768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).