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

C12H14N2OS2 — CID 2872023

IUPAC5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCSCCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)
InChIKeyKALSXWPXUWRLOH-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.03
Rot. Bonds4

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

5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2872023) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2872023
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCSCCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)
InChIKeyKALSXWPXUWRLOH-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
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 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 2872023) is 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is CSCCC1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KALSXWPXUWRLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16).
What are the key properties of 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2872023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).