3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one

C12H14N2O2S — CID 3619280

IUPAC3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(O)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17)
InChIKeyKVDJXZDCHLLMMB-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.65
Rot. Bonds3

About 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3619280) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3619280
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(O)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17)
InChIKeyKVDJXZDCHLLMMB-UHFFFAOYSA-N
XLogP0.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one (CID 3619280) is 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one is CC(O)C1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KVDJXZDCHLLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17).
What are the key properties of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3619280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).