N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide

C16H25N3S — CID 111060663

IUPACN'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C)c(CC/N=C(\N)N2CCSCC2)c(C)c1
InChIInChI=1S/C16H25N3S/c1-12-10-13(2)15(14(3)11-12)4-5-18-16(17)19-6-8-20-9-7-19/h10-11H,4-9H2,1-3H3,(H2,17,18)
InChIKeyCFOXUXNVCUDIQO-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.52
Rot. Bonds3

About N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide

N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 111060663) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
PubChem CID111060663
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C)c(CC/N=C(\N)N2CCSCC2)c(C)c1
InChIInChI=1S/C16H25N3S/c1-12-10-13(2)15(14(3)11-12)4-5-18-16(17)19-6-8-20-9-7-19/h10-11H,4-9H2,1-3H3,(H2,17,18)
InChIKeyCFOXUXNVCUDIQO-UHFFFAOYSA-N
XLogP2.52
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111801624
N'-[2-(7-methyl-1H-indol-3-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111808934
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111049744
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[3-(3,5-dimethoxyphenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111975623
N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806309

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide (CID 111060663) is N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide is Cc1cc(C)c(CC/N=C(\N)N2CCSCC2)c(C)c1.
What is the InChIKey of N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is CFOXUXNVCUDIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-10-13(2)15(14(3)11-12)4-5-18-16(17)19-6-8-20-9-7-19/h10-11H,4-9H2,1-3H3,(H2,17,18).
What are the key properties of N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide?
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 291.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111060663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).