(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione

C19H32N2S — CID 16682581

IUPAC(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione
SMILESCCC(C)[C@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2S/c1-3-13(2)17-12-20-18(22)21(17)5-4-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-17H,3-12H2,1-2H3,(H,20,22)/t13?,14?,15?,16?,17-,19?/m1/s1
InChIKeyYDSSMLMHHCUHKK-CMPFZWEDSA-N
MW320.55 g/mol
LogP4.20
Rot. Bonds5

About (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione

(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione (PubChem CID 16682581) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione
PubChem CID16682581
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione
SMILESCCC(C)[C@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2S/c1-3-13(2)17-12-20-18(22)21(17)5-4-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-17H,3-12H2,1-2H3,(H,20,22)/t13?,14?,15?,16?,17-,19?/m1/s1
InChIKeyYDSSMLMHHCUHKK-CMPFZWEDSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione?
The IUPAC name of (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione (CID 16682581) is (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione.
What is the SMILES notation for (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione?
The canonical SMILES for (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione is CCC(C)[C@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione?
The InChIKey is YDSSMLMHHCUHKK-CMPFZWEDSA-N. The full InChI is InChI=1S/C19H32N2S/c1-3-13(2)17-12-20-18(22)21(17)5-4-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-17H,3-12H2,1-2H3,(H,20,22)/t13?,14?,15?,16?,17-,19?/m1/s1.
What are the key properties of (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione?
(5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione has a molecular weight of 320.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(1-adamantyl)ethyl]-5-butan-2-ylimidazolidine-2-thione is sourced from PubChem (CID 16682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).