N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H33IN4S — CID 111807637

IUPACN'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCCN1CC1CCCCC1)N1CCSCC1
InChIInChI=1S/C17H32N4S.HI/c18-17(20-9-11-22-12-10-20)19-13-16-7-4-8-21(16)14-15-5-2-1-3-6-15;/h15-16H,1-14H2,(H2,18,19);1H
InChIKeyLYABAVIEJPQULC-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.01
Rot. Bonds4

About N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111807637) has the molecular formula C17H33IN4S and a molecular weight of 452.45 g/mol. Its IUPAC name is N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111807637
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC NameN'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCCN1CC1CCCCC1)N1CCSCC1
InChIInChI=1S/C17H32N4S.HI/c18-17(20-9-11-22-12-10-20)19-13-16-7-4-8-21(16)14-15-5-2-1-3-6-15;/h15-16H,1-14H2,(H2,18,19);1H
InChIKeyLYABAVIEJPQULC-UHFFFAOYSA-N
XLogP3.01
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111807627
N'-[(1-ethylpiperidin-2-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803495
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574
N'-[(1-methylpiperidin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111802041
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
N'-(2-cyclohexylethyl)thiomorpholine-4-carboximidamide
CID 111063496
N'-[(4-methoxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119148504
N'-(4-cyclopentylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111814755
N'-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 122096518
2-(cyclobutylmethyl)-1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111807653
2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
CID 111111458
N'-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-4-carboximidamide
CID 119147573

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111807637) is N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1CCCN1CC1CCCCC1)N1CCSCC1.
What is the InChIKey of N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is LYABAVIEJPQULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c18-17(20-9-11-22-12-10-20)19-13-16-7-4-8-21(16)14-15-5-2-1-3-6-15;/h15-16H,1-14H2,(H2,18,19);1H.
What are the key properties of N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111807637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).