N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H28IN3OS — CID 111806309

IUPACN'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)COc1ccc(CC/N=C(\N)N2CCSCC2)cc1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14(2)13-21-16-5-3-15(4-6-16)7-8-19-17(18)20-9-11-22-12-10-20;/h3-6,14H,7-13H2,1-2H3,(H2,18,19);1H
InChIKeyDTAHDNCDUFFVMO-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.25
Rot. Bonds6

About N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111806309) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111806309
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC NameN'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)COc1ccc(CC/N=C(\N)N2CCSCC2)cc1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14(2)13-21-16-5-3-15(4-6-16)7-8-19-17(18)20-9-11-22-12-10-20;/h3-6,14H,7-13H2,1-2H3,(H2,18,19);1H
InChIKeyDTAHDNCDUFFVMO-UHFFFAOYSA-N
XLogP3.25
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.25
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'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111049744
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110913273
4-[4-[4-(2-methylpropoxy)phenyl]pent-1-en-2-yl]thiomorpholine
CID 138514790
N'-[2-(4-methoxyphenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919473
N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111820434
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111801624
N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111975623

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111806309) is N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CC(C)COc1ccc(CC/N=C(\N)N2CCSCC2)cc1.I.
What is the InChIKey of N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DTAHDNCDUFFVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-14(2)13-21-16-5-3-15(4-6-16)7-8-19-17(18)20-9-11-22-12-10-20;/h3-6,14H,7-13H2,1-2H3,(H2,18,19);1H.
What are the key properties of N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111806309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).