N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide

C25H34N4S2 — CID 3806297

IUPACN-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C25H34N4S2/c30-24(27-25-14-19-11-20(15-25)13-21(12-19)16-25)29-7-2-22(3-8-29)23-26-5-9-28(23)6-1-18-4-10-31-17-18/h4-5,9-10,17,19-22H,1-3,6-8,11-16H2,(H,27,30)
InChIKeyJUJUIROXEKZPNF-UHFFFAOYSA-N
MW454.71 g/mol
LogP5.21
Rot. Bonds5

About N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide

N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3806297) has the molecular formula C25H34N4S2 and a molecular weight of 454.71 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
PubChem CID3806297
Molecular FormulaC25H34N4S2
Molecular Weight454.71 g/mol
Exact Mass454.22
IUPAC NameN-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C25H34N4S2/c30-24(27-25-14-19-11-20(15-25)13-21(12-19)16-25)29-7-2-22(3-8-29)23-26-5-9-28(23)6-1-18-4-10-31-17-18/h4-5,9-10,17,19-22H,1-3,6-8,11-16H2,(H,27,30)
InChIKeyJUJUIROXEKZPNF-UHFFFAOYSA-N
XLogP5.21
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3853442
[1-(4-chlorophenyl)cyclopropyl]-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3876045
(4,5-dimethylfuran-2-yl)-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3861981
1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3860565
4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3860562
5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 3860287
N-methyl-1-(2-thiophen-3-ylethyl)imidazol-2-amine
CID 106567511
N-ethyl-1-(2-thiophen-3-ylethyl)imidazol-2-amine
CID 106567554
1-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 97270600
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 72854193
N-(1-adamantyl)-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 9054385
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide (CID 3806297) is N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide is S=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(c2nccn2CCc2ccsc2)CC1.
What is the InChIKey of N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is JUJUIROXEKZPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4S2/c30-24(27-25-14-19-11-20(15-25)13-21(12-19)16-25)29-7-2-22(3-8-29)23-26-5-9-28(23)6-1-18-4-10-31-17-18/h4-5,9-10,17,19-22H,1-3,6-8,11-16H2,(H,27,30).
What are the key properties of N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 454.71 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3806297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).