2-sulfanylideneimidazolidine-1-carbonyl chloride

C4H5ClN2OS — CID 12900322

IUPAC2-sulfanylideneimidazolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCNC1=S
InChIInChI=1S/C4H5ClN2OS/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
InChIKeyRUZNGTORRLNXHV-UHFFFAOYSA-N
MW164.62 g/mol
LogP0.54
Rot. Bonds

About 2-sulfanylideneimidazolidine-1-carbonyl chloride

2-sulfanylideneimidazolidine-1-carbonyl chloride (PubChem CID 12900322) has the molecular formula C4H5ClN2OS and a molecular weight of 164.62 g/mol. Its IUPAC name is 2-sulfanylideneimidazolidine-1-carbonyl chloride.

Molecular Properties

Compound Name2-sulfanylideneimidazolidine-1-carbonyl chloride
PubChem CID12900322
Molecular FormulaC4H5ClN2OS
Molecular Weight164.62 g/mol
Exact Mass163.98
IUPAC Name2-sulfanylideneimidazolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCNC1=S
InChIInChI=1S/C4H5ClN2OS/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
InChIKeyRUZNGTORRLNXHV-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': 'acid_halide', 'substructure': 'N/A'}, {'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-sulfanylideneimidazolidine-1-carbonyl chloride?
The IUPAC name of 2-sulfanylideneimidazolidine-1-carbonyl chloride (CID 12900322) is 2-sulfanylideneimidazolidine-1-carbonyl chloride.
What is the SMILES notation for 2-sulfanylideneimidazolidine-1-carbonyl chloride?
The canonical SMILES for 2-sulfanylideneimidazolidine-1-carbonyl chloride is O=C(Cl)N1CCNC1=S.
What is the InChIKey of 2-sulfanylideneimidazolidine-1-carbonyl chloride?
The InChIKey is RUZNGTORRLNXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2OS/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9).
What are the key properties of 2-sulfanylideneimidazolidine-1-carbonyl chloride?
2-sulfanylideneimidazolidine-1-carbonyl 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-sulfanylideneimidazolidine-1-carbonyl chloride is sourced from PubChem (CID 12900322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).