2-oxoimidazolidine-1-carbothioyl chloride

C4H5ClN2OS — CID 14729299

IUPAC2-oxoimidazolidine-1-carbothioyl chloride
SMILESO=C1NCCN1C(=S)Cl
InChIInChI=1S/C4H5ClN2OS/c5-3(9)7-2-1-6-4(7)8/h1-2H2,(H,6,8)
InChIKeySKGGYVHZNUCVAF-UHFFFAOYSA-N
MW164.62 g/mol
LogP0.54
Rot. Bonds

About 2-oxoimidazolidine-1-carbothioyl chloride

2-oxoimidazolidine-1-carbothioyl chloride (PubChem CID 14729299) has the molecular formula C4H5ClN2OS and a molecular weight of 164.62 g/mol. Its IUPAC name is 2-oxoimidazolidine-1-carbothioyl chloride.

Molecular Properties

Compound Name2-oxoimidazolidine-1-carbothioyl chloride
PubChem CID14729299
Molecular FormulaC4H5ClN2OS
Molecular Weight164.62 g/mol
Exact Mass163.98
IUPAC Name2-oxoimidazolidine-1-carbothioyl chloride
SMILESO=C1NCCN1C(=S)Cl
InChIInChI=1S/C4H5ClN2OS/c5-3(9)7-2-1-6-4(7)8/h1-2H2,(H,6,8)
InChIKeySKGGYVHZNUCVAF-UHFFFAOYSA-N
XLogP0.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.62
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoimidazolidine-1-carbothioyl chloride?
The IUPAC name of 2-oxoimidazolidine-1-carbothioyl chloride (CID 14729299) is 2-oxoimidazolidine-1-carbothioyl chloride.
What is the SMILES notation for 2-oxoimidazolidine-1-carbothioyl chloride?
The canonical SMILES for 2-oxoimidazolidine-1-carbothioyl chloride is O=C1NCCN1C(=S)Cl.
What is the InChIKey of 2-oxoimidazolidine-1-carbothioyl chloride?
The InChIKey is SKGGYVHZNUCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2OS/c5-3(9)7-2-1-6-4(7)8/h1-2H2,(H,6,8).
What are the key properties of 2-oxoimidazolidine-1-carbothioyl chloride?
2-oxoimidazolidine-1-carbothioyl chloride has a molecular weight of 164.62 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoimidazolidine-1-carbothioyl chloride is sourced from PubChem (CID 14729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).