3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one

C13H16N2OS2 — CID 2901741

IUPAC3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCSCCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)
InChIKeyOTXLNVGKXQBKMP-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.03
Rot. Bonds5

About 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 2901741) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID2901741
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCSCCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)
InChIKeyOTXLNVGKXQBKMP-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one (CID 2901741) is 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one is CSCCC1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OTXLNVGKXQBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17).
What are the key properties of 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 280.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2901741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).