3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one

C15H22N2OS — CID 138756950

IUPAC3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2OS/c18-13-9-16-14(19)17(13)2-1-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19)
InChIKeySCJBHKYDEDJGCD-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.31
Rot. Bonds3

About 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one

3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 138756950) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID138756950
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2OS/c18-13-9-16-14(19)17(13)2-1-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19)
InChIKeySCJBHKYDEDJGCD-UHFFFAOYSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.31
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-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 138756950) is 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SCJBHKYDEDJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c18-13-9-16-14(19)17(13)2-1-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H,16,19).
What are the key properties of 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 278.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 138756950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).