5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C13H16N2OS — CID 3034584

IUPAC5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)C1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)
InChIKeyNMRFWXLNHGJLIU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.32
Rot. Bonds3

About 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3034584) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3034584
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)C1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)
InChIKeyNMRFWXLNHGJLIU-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 3034584) is 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCC(C)C1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NMRFWXLNHGJLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17).
What are the key properties of 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3034584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).