N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H26IN3O3S — CID 111806545

IUPACN'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cc(OC)c(CC/N=C(\N)N2CCSCC2)c(OC)c1.I
InChIInChI=1S/C16H25N3O3S.HI/c1-20-12-10-14(21-2)13(15(11-12)22-3)4-5-18-16(17)19-6-8-23-9-7-19;/h10-11H,4-9H2,1-3H3,(H2,17,18);1H
InChIKeyXKYUFTKTOXZICI-UHFFFAOYSA-N
MW467.37 g/mol
LogP2.24
Rot. Bonds6

About N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111806545) has the molecular formula C16H26IN3O3S and a molecular weight of 467.37 g/mol. Its IUPAC name is N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111806545
Molecular FormulaC16H26IN3O3S
Molecular Weight467.37 g/mol
Exact Mass467.07
IUPAC NameN'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cc(OC)c(CC/N=C(\N)N2CCSCC2)c(OC)c1.I
InChIInChI=1S/C16H25N3O3S.HI/c1-20-12-10-14(21-2)13(15(11-12)22-3)4-5-18-16(17)19-6-8-23-9-7-19;/h10-11H,4-9H2,1-3H3,(H2,17,18);1H
InChIKeyXKYUFTKTOXZICI-UHFFFAOYSA-N
XLogP2.24
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(2,4,6-trimethoxyphenyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111806509
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111975623
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806571
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806309
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111049744

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111806545) is N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1cc(OC)c(CC/N=C(\N)N2CCSCC2)c(OC)c1.I.
What is the InChIKey of N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XKYUFTKTOXZICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.HI/c1-20-12-10-14(21-2)13(15(11-12)22-3)4-5-18-16(17)19-6-8-23-9-7-19;/h10-11H,4-9H2,1-3H3,(H2,17,18);1H.
What are the key properties of N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).