5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

C17H16N2OS2 — CID 2872315

IUPAC5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)
InChIKeyMPMLLWASCBZFQH-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.21
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2872315) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2872315
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)
InChIKeyMPMLLWASCBZFQH-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.21
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 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 2872315) is 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MPMLLWASCBZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21).
What are the key properties of 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 328.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2872315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).