N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C15H21F3IN3O2S — CID 111048215

IUPACN'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cc(C/N=C(\N)N2CCSCC2)ccc1OCC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O2S.HI/c1-22-13-8-11(2-3-12(13)23-10-15(16,17)18)9-20-14(19)21-4-6-24-7-5-21;/h2-3,8H,4-7,9-10H2,1H3,(H2,19,20);1H
InChIKeyUGFMIXOVYGQYHS-UHFFFAOYSA-N
MW491.32 g/mol
LogP3.12
Rot. Bonds5

About N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111048215) has the molecular formula C15H21F3IN3O2S and a molecular weight of 491.32 g/mol. Its IUPAC name is N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111048215
Molecular FormulaC15H21F3IN3O2S
Molecular Weight491.32 g/mol
Exact Mass491.04
IUPAC NameN'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1cc(C/N=C(\N)N2CCSCC2)ccc1OCC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O2S.HI/c1-22-13-8-11(2-3-12(13)23-10-15(16,17)18)9-20-14(19)21-4-6-24-7-5-21;/h2-3,8H,4-7,9-10H2,1H3,(H2,19,20);1H
InChIKeyUGFMIXOVYGQYHS-UHFFFAOYSA-N
XLogP3.12
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424

Frequently Asked Questions

What is the IUPAC name of N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111048215) is N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1cc(C/N=C(\N)N2CCSCC2)ccc1OCC(F)(F)F.I.
What is the InChIKey of N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is UGFMIXOVYGQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S.HI/c1-22-13-8-11(2-3-12(13)23-10-15(16,17)18)9-20-14(19)21-4-6-24-7-5-21;/h2-3,8H,4-7,9-10H2,1H3,(H2,19,20);1H.
What are the key properties of N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 491.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111048215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).