3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one

C13H16N2OS — CID 2871868

IUPAC3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS/c1-9(2)11-12(16)15(13(17)14-11)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
InChIKeyMQHSXBDUDDFZEO-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.93
Rot. Bonds3

About 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2871868) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID2871868
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS/c1-9(2)11-12(16)15(13(17)14-11)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
InChIKeyMQHSXBDUDDFZEO-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
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 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one (CID 2871868) is 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one is CC(C)C1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MQHSXBDUDDFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(2)11-12(16)15(13(17)14-11)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17).
What are the key properties of 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2871868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).