5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

C12H14N2O2S2 — CID 101013104

IUPAC5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(CSCCO)NC(=S)N1c1ccccc1
InChIInChI=1S/C12H14N2O2S2/c15-6-7-18-8-10-11(16)14(12(17)13-10)9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,13,17)
InChIKeyHFZNDZPHERAYQQ-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.00
Rot. Bonds5

About 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 101013104) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID101013104
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(CSCCO)NC(=S)N1c1ccccc1
InChIInChI=1S/C12H14N2O2S2/c15-6-7-18-8-10-11(16)14(12(17)13-10)9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,13,17)
InChIKeyHFZNDZPHERAYQQ-UHFFFAOYSA-N
XLogP1.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 101013104) is 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1C(CSCCO)NC(=S)N1c1ccccc1.
What is the InChIKey of 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HFZNDZPHERAYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-6-7-18-8-10-11(16)14(12(17)13-10)9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,13,17).
What are the key properties of 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 282.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 101013104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).