N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H27IN4OS — CID 111092631

IUPACN'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccccc1N1CCC(C/N=C(\N)N2CCSCC2)C1.I
InChIInChI=1S/C17H26N4OS.HI/c1-22-16-5-3-2-4-15(16)21-7-6-14(13-21)12-19-17(18)20-8-10-23-11-9-20;/h2-5,14H,6-13H2,1H3,(H2,18,19);1H
InChIKeyRVWZKIWBNVFDPS-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.50
Rot. Bonds4

About N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111092631) has the molecular formula C17H27IN4OS and a molecular weight of 462.40 g/mol. Its IUPAC name is N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111092631
Molecular FormulaC17H27IN4OS
Molecular Weight462.40 g/mol
Exact Mass462.10
IUPAC NameN'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccccc1N1CCC(C/N=C(\N)N2CCSCC2)C1.I
InChIInChI=1S/C17H26N4OS.HI/c1-22-16-5-3-2-4-15(16)21-7-6-14(13-21)12-19-17(18)20-8-10-23-11-9-20;/h2-5,14H,6-13H2,1H3,(H2,18,19);1H
InChIKeyRVWZKIWBNVFDPS-UHFFFAOYSA-N
XLogP2.50
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111092638
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733902
4-methyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 110919195
N'-[(4-methoxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119148504
N'-[(1-methylpiperidin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111802041
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733903
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111092631) is N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1ccccc1N1CCC(C/N=C(\N)N2CCSCC2)C1.I.
What is the InChIKey of N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is RVWZKIWBNVFDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.HI/c1-22-16-5-3-2-4-15(16)21-7-6-14(13-21)12-19-17(18)20-8-10-23-11-9-20;/h2-5,14H,6-13H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111092631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).