N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C19H27FIN5S — CID 109489538

IUPACN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H26FN5S.HI/c1-14-22-7-8-25(14)17-6-5-15(11-16(17)20)12-23-18(21-4)24-9-10-26-19(2,3)13-24;/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23);1H
InChIKeyXMYZMDLTAXEEDE-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.84
Rot. Bonds3

About N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489538) has the molecular formula C19H27FIN5S and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489538
Molecular FormulaC19H27FIN5S
Molecular Weight503.43 g/mol
Exact Mass503.10
IUPAC NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H26FN5S.HI/c1-14-22-7-8-25(14)17-6-5-15(11-16(17)20)12-23-18(21-4)24-9-10-26-19(2,3)13-24;/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23);1H
InChIKeyXMYZMDLTAXEEDE-UHFFFAOYSA-N
XLogP3.84
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.84
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-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488895
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958813
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855727
N',3,3-trimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111738840
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109489538) is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XMYZMDLTAXEEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5S.HI/c1-14-22-7-8-25(14)17-6-5-15(11-16(17)20)12-23-18(21-4)24-9-10-26-19(2,3)13-24;/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23);1H.
What are the key properties of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).