3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one

C16H22N2OS — CID 11687883

IUPAC3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCCCN1C(=O)C(c2ccccc2)NC1=S
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-9-12-18-15(19)14(17-16(18)20)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,17,20)
InChIKeyOLQWGWOUAXPJDJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.41
Rot. Bonds7

About 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one

3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 11687883) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID11687883
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCCCN1C(=O)C(c2ccccc2)NC1=S
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-9-12-18-15(19)14(17-16(18)20)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,17,20)
InChIKeyOLQWGWOUAXPJDJ-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 3292
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Methetoin
CID 21908
2-(2,5-Dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 2107999
(5S)-3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 40633600
3-Methyl-5,5-diphenylimidazolidine-2,4-dione
CID 77899
2-(2-{[(Cyclohexylamino)thioxomethyl]amino}ethyl)isoindolin-1-one
CID 726999
3-(1-Benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 2871854
5-(4-Fluorophenyl)imidazolidine-2,4-dione
CID 265439
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CID 2901741

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one (CID 11687883) is 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one is CCCCCCCN1C(=O)C(c2ccccc2)NC1=S.
What is the InChIKey of 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OLQWGWOUAXPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-3-4-5-9-12-18-15(19)14(17-16(18)20)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,17,20).
What are the key properties of 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one?
3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 290.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11687883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).