N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide

C17H19FN4OS — CID 111083185

IUPACN'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCSCC1
InChIInChI=1S/C17H19FN4OS/c18-15-10-13(11-21-17(19)22-6-8-24-9-7-22)3-4-16(15)23-14-2-1-5-20-12-14/h1-5,10,12H,6-9,11H2,(H2,19,21)
InChIKeyWZXWBEYLOOKSTN-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.88
Rot. Bonds4

About N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111083185) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111083185
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC NameN'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCSCC1
InChIInChI=1S/C17H19FN4OS/c18-15-10-13(11-21-17(19)22-6-8-24-9-7-22)3-4-16(15)23-14-2-1-5-20-12-14/h1-5,10,12H,6-9,11H2,(H2,19,21)
InChIKeyWZXWBEYLOOKSTN-UHFFFAOYSA-N
XLogP2.88
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.88
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'}

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Related Compounds

N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110920995
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111083134
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207167
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083112
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111083165
N'-[(3-phenylmethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047747
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220871
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111083185) is N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide is N/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCSCC1.
What is the InChIKey of N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is WZXWBEYLOOKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-15-10-13(11-21-17(19)22-6-8-24-9-7-22)3-4-16(15)23-14-2-1-5-20-12-14/h1-5,10,12H,6-9,11H2,(H2,19,21).
What are the key properties of N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 346.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111083185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).