(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione

C25H43N3S — CID 45281029

IUPAC(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione
SMILESCC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H43N3S/c1-3-18(2)23-16-26-24(29)28(23)17-19-4-7-27(8-5-19)9-6-25-13-20-10-21(14-25)12-22(11-20)15-25/h18-23H,3-17H2,1-2H3,(H,26,29)/t18-,20?,21?,22?,23+,25?/m0/s1
InChIKeyOTNDGINEQVCDCV-NLSIXXNJSA-N
MW417.71 g/mol
LogP4.91
Rot. Bonds7

About (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione

(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione (PubChem CID 45281029) has the molecular formula C25H43N3S and a molecular weight of 417.71 g/mol. Its IUPAC name is (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione
PubChem CID45281029
Molecular FormulaC25H43N3S
Molecular Weight417.71 g/mol
Exact Mass417.32
IUPAC Name(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione
SMILESCC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H43N3S/c1-3-18(2)23-16-26-24(29)28(23)17-19-4-7-27(8-5-19)9-6-25-13-20-10-21(14-25)12-22(11-20)15-25/h18-23H,3-17H2,1-2H3,(H,26,29)/t18-,20?,21?,22?,23+,25?/m0/s1
InChIKeyOTNDGINEQVCDCV-NLSIXXNJSA-N
XLogP4.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.91
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 (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione?
The IUPAC name of (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione (CID 45281029) is (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione.
What is the SMILES notation for (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione?
The canonical SMILES for (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione is CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione?
The InChIKey is OTNDGINEQVCDCV-NLSIXXNJSA-N. The full InChI is InChI=1S/C25H43N3S/c1-3-18(2)23-16-26-24(29)28(23)17-19-4-7-27(8-5-19)9-6-25-13-20-10-21(14-25)12-22(11-20)15-25/h18-23H,3-17H2,1-2H3,(H,26,29)/t18-,20?,21?,22?,23+,25?/m0/s1.
What are the key properties of (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione?
(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione has a molecular weight of 417.71 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 45281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).