methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate

C20H30N4S — CID 10808357

IUPACmethyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate
SMILESCS/C(=N\C12CC3CC(CC(C3)C1)C2)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C20H30N4S/c1-25-19(24-4-2-17(3-5-24)18-12-21-13-22-18)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h12-17H,2-11H2,1H3,(H,21,22)/b23-19-
InChIKeyKHTJYMCDZOKFNT-NMWGTECJSA-N
MW358.56 g/mol
LogP4.28
Rot. Bonds2

About methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate

methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate (PubChem CID 10808357) has the molecular formula C20H30N4S and a molecular weight of 358.56 g/mol. Its IUPAC name is methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate
PubChem CID10808357
Molecular FormulaC20H30N4S
Molecular Weight358.56 g/mol
Exact Mass358.22
IUPAC Namemethyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate
SMILESCS/C(=N\C12CC3CC(CC(C3)C1)C2)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C20H30N4S/c1-25-19(24-4-2-17(3-5-24)18-12-21-13-22-18)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h12-17H,2-11H2,1H3,(H,21,22)/b23-19-
InChIKeyKHTJYMCDZOKFNT-NMWGTECJSA-N
XLogP4.28
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate?
The IUPAC name of methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate (CID 10808357) is methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate?
The canonical SMILES for methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate is CS/C(=N\C12CC3CC(CC(C3)C1)C2)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate?
The InChIKey is KHTJYMCDZOKFNT-NMWGTECJSA-N. The full InChI is InChI=1S/C20H30N4S/c1-25-19(24-4-2-17(3-5-24)18-12-21-13-22-18)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h12-17H,2-11H2,1H3,(H,21,22)/b23-19-.
What are the key properties of methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate?
methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate has a molecular weight of 358.56 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate is sourced from PubChem (CID 10808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).