N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H28IN3OS — CID 111807341

IUPACN'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cccc(C2(C/N=C(\N)N3CCSCC3)CCCC2)c1.I
InChIInChI=1S/C18H27N3OS.HI/c1-22-16-6-4-5-15(13-16)18(7-2-3-8-18)14-20-17(19)21-9-11-23-12-10-21;/h4-6,13H,2-3,7-12,14H2,1H3,(H2,19,20);1H
InChIKeyIPCMJRRFJWXYPT-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.49
Rot. Bonds4

About N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111807341) has the molecular formula C18H28IN3OS and a molecular weight of 461.41 g/mol. Its IUPAC name is N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111807341
Molecular FormulaC18H28IN3OS
Molecular Weight461.41 g/mol
Exact Mass461.10
IUPAC NameN'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cccc(C2(C/N=C(\N)N3CCSCC3)CCCC2)c1.I
InChIInChI=1S/C18H27N3OS.HI/c1-22-16-6-4-5-15(13-16)18(7-2-3-8-18)14-20-17(19)21-9-11-23-12-10-21;/h4-6,13H,2-3,7-12,14H2,1H3,(H2,19,20);1H
InChIKeyIPCMJRRFJWXYPT-UHFFFAOYSA-N
XLogP3.49
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.49
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-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
CID 111078997
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111807333
1-cyclopropyl-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-methylguanidine;hydroiodide
CID 110031168
1-(cyclobutylmethyl)-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 111807364
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111068160
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111037535
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
N'-[(1-phenylcyclobutyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038642
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111807341) is N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1cccc(C2(C/N=C(\N)N3CCSCC3)CCCC2)c1.I.
What is the InChIKey of N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is IPCMJRRFJWXYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.HI/c1-22-16-6-4-5-15(13-16)18(7-2-3-8-18)14-20-17(19)21-9-11-23-12-10-21;/h4-6,13H,2-3,7-12,14H2,1H3,(H2,19,20);1H.
What are the key properties of N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111807341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).