O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate

C5H5N3O2S — CID 88516870

IUPACO-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate
SMILESNC(=O)C(=S)Oc1ncc[nH]1
InChIInChI=1S/C5H5N3O2S/c6-3(9)4(11)10-5-7-1-2-8-5/h1-2H,(H2,6,9)(H,7,8)
InChIKeyMXTAAOUZYOWOJJ-UHFFFAOYSA-N
MW171.18 g/mol
LogP-0.40
Rot. Bonds1

About O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate

O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate (PubChem CID 88516870) has the molecular formula C5H5N3O2S and a molecular weight of 171.18 g/mol. Its IUPAC name is O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate.

Molecular Properties

Compound NameO-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate
PubChem CID88516870
Molecular FormulaC5H5N3O2S
Molecular Weight171.18 g/mol
Exact Mass171.01
IUPAC NameO-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate
SMILESNC(=O)C(=S)Oc1ncc[nH]1
InChIInChI=1S/C5H5N3O2S/c6-3(9)4(11)10-5-7-1-2-8-5/h1-2H,(H2,6,9)(H,7,8)
InChIKeyMXTAAOUZYOWOJJ-UHFFFAOYSA-N
XLogP-0.40
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate?
The IUPAC name of O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate (CID 88516870) is O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate.
What is the SMILES notation for O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate?
The canonical SMILES for O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate is NC(=O)C(=S)Oc1ncc[nH]1.
What is the InChIKey of O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate?
The InChIKey is MXTAAOUZYOWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2S/c6-3(9)4(11)10-5-7-1-2-8-5/h1-2H,(H2,6,9)(H,7,8).
What are the key properties of O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate?
O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate has a molecular weight of 171.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1H-imidazol-2-yl) 2-amino-2-oxoethanethioate is sourced from PubChem (CID 88516870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).