N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide

C16H25N3O3S — CID 111975623

IUPACN'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(OC)cc(OCCC/N=C(\N)N2CCSCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-20-13-10-14(21-2)12-15(11-13)22-7-3-4-18-16(17)19-5-8-23-9-6-19/h10-12H,3-9H2,1-2H3,(H2,17,18)
InChIKeyUAZBKFBEYKTKGX-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.84
Rot. Bonds7

About N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide

N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide (PubChem CID 111975623) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
PubChem CID111975623
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(OC)cc(OCCC/N=C(\N)N2CCSCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-20-13-10-14(21-2)12-15(11-13)22-7-3-4-18-16(17)19-5-8-23-9-6-19/h10-12H,3-9H2,1-2H3,(H2,17,18)
InChIKeyUAZBKFBEYKTKGX-UHFFFAOYSA-N
XLogP1.84
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide
CID 111087620
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111087619
N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111049744
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-[3-(4-methoxyphenoxy)propyl]morpholine-4-carboximidamide;hydroiodide
CID 111079416
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
CID 111036184
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide (CID 111975623) is N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide is COc1cc(OC)cc(OCCC/N=C(\N)N2CCSCC2)c1.
What is the InChIKey of N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is UAZBKFBEYKTKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-20-13-10-14(21-2)12-15(11-13)22-7-3-4-18-16(17)19-5-8-23-9-6-19/h10-12H,3-9H2,1-2H3,(H2,17,18).
What are the key properties of N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide?
N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 339.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111975623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).