N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide

C18H27N3OS — CID 111078997

IUPACN'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccccc1C1(C/N=C(\N)N2CCSCC2)CCCC1
InChIInChI=1S/C18H27N3OS/c1-22-16-7-3-2-6-15(16)18(8-4-5-9-18)14-20-17(19)21-10-12-23-13-11-21/h2-3,6-7H,4-5,8-14H2,1H3,(H2,19,20)
InChIKeyCGWCBAQQZVLAHL-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.87
Rot. Bonds4

About N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide

N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 111078997) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID111078997
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccccc1C1(C/N=C(\N)N2CCSCC2)CCCC1
InChIInChI=1S/C18H27N3OS/c1-22-16-7-3-2-6-15(16)18(8-4-5-9-18)14-20-17(19)21-10-12-23-13-11-21/h2-3,6-7H,4-5,8-14H2,1H3,(H2,19,20)
InChIKeyCGWCBAQQZVLAHL-UHFFFAOYSA-N
XLogP2.87
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.87
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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Related Compounds

N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111818716
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111078988
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111068160
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119120271
[1-(2-methoxyphenyl)cyclopentyl]methanol
CID 83687614
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide (CID 111078997) is N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide is COc1ccccc1C1(C/N=C(\N)N2CCSCC2)CCCC1.
What is the InChIKey of N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is CGWCBAQQZVLAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-22-16-7-3-2-6-15(16)18(8-4-5-9-18)14-20-17(19)21-10-12-23-13-11-21/h2-3,6-7H,4-5,8-14H2,1H3,(H2,19,20).
What are the key properties of N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 333.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111078997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).