3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one

C14H20N2OS — CID 138756930

IUPAC3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20N2OS/c17-12-7-15-13(18)16(12)8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,18)
InChIKeyFRHRHDTXFNJLLD-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.92
Rot. Bonds2

About 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one

3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 138756930) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID138756930
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20N2OS/c17-12-7-15-13(18)16(12)8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,18)
InChIKeyFRHRHDTXFNJLLD-UHFFFAOYSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.92
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 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 138756930) is 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FRHRHDTXFNJLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-12-7-15-13(18)16(12)8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,18).
What are the key properties of 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one?
3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 138756930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).