1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione

C21H35N3S — CID 45281018

IUPAC1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESS=C1NCCN1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H35N3S/c25-20-22-4-8-24(20)15-16-1-5-23(6-2-16)7-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h16-19H,1-15H2,(H,22,25)
InChIKeyCRPVJTXZOZNHFP-UHFFFAOYSA-N
MW361.60 g/mol
LogP3.49
Rot. Bonds5

About 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione

1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione (PubChem CID 45281018) has the molecular formula C21H35N3S and a molecular weight of 361.60 g/mol. Its IUPAC name is 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione
PubChem CID45281018
Molecular FormulaC21H35N3S
Molecular Weight361.60 g/mol
Exact Mass361.26
IUPAC Name1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESS=C1NCCN1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H35N3S/c25-20-22-4-8-24(20)15-16-1-5-23(6-2-16)7-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h16-19H,1-15H2,(H,22,25)
InChIKeyCRPVJTXZOZNHFP-UHFFFAOYSA-N
XLogP3.49
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 53.49
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 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione?
The IUPAC name of 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione (CID 45281018) is 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione.
What is the SMILES notation for 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione?
The canonical SMILES for 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione is S=C1NCCN1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione?
The InChIKey is CRPVJTXZOZNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3S/c25-20-22-4-8-24(20)15-16-1-5-23(6-2-16)7-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h16-19H,1-15H2,(H,22,25).
What are the key properties of 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione?
1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione has a molecular weight of 361.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione is sourced from PubChem (CID 45281018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).