3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one

C11H12N2OS — CID 4962447

IUPAC3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C11H12N2OS/c1-8-10(14)13(11(15)12-8)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
InChIKeyCGSCAUMDHKDVJR-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.29
Rot. Bonds2

About 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4962447) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4962447
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C11H12N2OS/c1-8-10(14)13(11(15)12-8)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
InChIKeyCGSCAUMDHKDVJR-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.29
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-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 4962447) is 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CGSCAUMDHKDVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-10(14)13(11(15)12-8)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15).
What are the key properties of 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 220.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).