5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one

C12H14N2OS — CID 82997586

IUPAC5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCC1(Cc2ccccc2)NC(=S)NC1=O
InChIInChI=1S/C12H14N2OS/c1-2-12(10(15)13-11(16)14-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,16)
InChIKeyRHDBPDCOMXHPAR-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.38
Rot. Bonds3

About 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one

5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 82997586) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID82997586
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCC1(Cc2ccccc2)NC(=S)NC1=O
InChIInChI=1S/C12H14N2OS/c1-2-12(10(15)13-11(16)14-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,16)
InChIKeyRHDBPDCOMXHPAR-UHFFFAOYSA-N
XLogP1.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one (CID 82997586) is 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one is CCC1(Cc2ccccc2)NC(=S)NC1=O.
What is the InChIKey of 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RHDBPDCOMXHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-12(10(15)13-11(16)14-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one?
5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 234.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 82997586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).