(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione

C26H35N3S — CID 45281005

IUPAC(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESS=C1NC[C@H](Cc2ccccc2)N1CC1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C26H35N3S/c30-26-27-20-25(19-23-12-5-2-6-13-23)29(26)21-24-14-17-28(18-15-24)16-8-7-11-22-9-3-1-4-10-22/h1-6,9-10,12-13,24-25H,7-8,11,14-21H2,(H,27,30)/t25-/m0/s1
InChIKeyFDUYNNQAXBGUDS-VWLOTQADSA-N
MW421.65 g/mol
LogP4.52
Rot. Bonds9

About (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione

(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (PubChem CID 45281005) has the molecular formula C26H35N3S and a molecular weight of 421.65 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
PubChem CID45281005
Molecular FormulaC26H35N3S
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESS=C1NC[C@H](Cc2ccccc2)N1CC1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C26H35N3S/c30-26-27-20-25(19-23-12-5-2-6-13-23)29(26)21-24-14-17-28(18-15-24)16-8-7-11-22-9-3-1-4-10-22/h1-6,9-10,12-13,24-25H,7-8,11,14-21H2,(H,27,30)/t25-/m0/s1
InChIKeyFDUYNNQAXBGUDS-VWLOTQADSA-N
XLogP4.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281007
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281013
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
4-(chloromethyl)-1-(3-phenylpropyl)piperidine
CID 55183322
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
1-(4-phenylbutyl)-4-piperidin-4-ylpiperidine
CID 44592885
N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]ethanamine
CID 114333870
3-(bromomethyl)-1-(3-phenylpropyl)pyrrolidine
CID 80691457
3-[4-(4-benzylpiperidin-1-yl)butyl]phenol
CID 57143217

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The IUPAC name of (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (CID 45281005) is (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.
What is the SMILES notation for (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The canonical SMILES for (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is S=C1NC[C@H](Cc2ccccc2)N1CC1CCN(CCCCc2ccccc2)CC1.
What is the InChIKey of (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The InChIKey is FDUYNNQAXBGUDS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3S/c30-26-27-20-25(19-23-12-5-2-6-13-23)29(26)21-24-14-17-28(18-15-24)16-8-7-11-22-9-3-1-4-10-22/h1-6,9-10,12-13,24-25H,7-8,11,14-21H2,(H,27,30)/t25-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione has a molecular weight of 421.65 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is sourced from PubChem (CID 45281005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).