N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide

C12H15F2N3S — CID 111801004

IUPACN'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc(F)ccc1F)N1CCSCC1
InChIInChI=1S/C12H15F2N3S/c13-10-1-2-11(14)9(7-10)8-16-12(15)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2,(H2,15,16)
InChIKeyQAKYELHYBLLOSP-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.83
Rot. Bonds2

About N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111801004) has the molecular formula C12H15F2N3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111801004
Molecular FormulaC12H15F2N3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc(F)ccc1F)N1CCSCC1
InChIInChI=1S/C12H15F2N3S/c13-10-1-2-11(14)9(7-10)8-16-12(15)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2,(H2,15,16)
InChIKeyQAKYELHYBLLOSP-UHFFFAOYSA-N
XLogP1.83
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.83
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'-[(2,5-difluorophenyl)methyl]morpholine-4-carboximidamide
CID 111800968
N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111801624
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119121394
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(5-cyclopropyl-2-fluorophenyl)methyl]azetidine-1-carboximidamide
CID 122097017
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[(2,5-difluorophenyl)methyl]cyclopropanecarboximidamide
CID 63792797

Frequently Asked Questions

What is the IUPAC name of N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide (CID 111801004) is N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide is N/C(=N\Cc1cc(F)ccc1F)N1CCSCC1.
What is the InChIKey of N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is QAKYELHYBLLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3S/c13-10-1-2-11(14)9(7-10)8-16-12(15)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2,(H2,15,16).
What are the key properties of N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 271.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111801004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).