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

C13H17F2N3S — CID 111801624

IUPACN'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCc1ccc(F)cc1F)N1CCSCC1
InChIInChI=1S/C13H17F2N3S/c14-11-2-1-10(12(15)9-11)3-4-17-13(16)18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17)
InChIKeyVWDKTDURNKKLBQ-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.87
Rot. Bonds3

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

N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 111801624) has the molecular formula C13H17F2N3S and a molecular weight of 285.36 g/mol. Its IUPAC name is N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
PubChem CID111801624
Molecular FormulaC13H17F2N3S
Molecular Weight285.36 g/mol
Exact Mass285.11
IUPAC NameN'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCc1ccc(F)cc1F)N1CCSCC1
InChIInChI=1S/C13H17F2N3S/c14-11-2-1-10(12(15)9-11)3-4-17-13(16)18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17)
InChIKeyVWDKTDURNKKLBQ-UHFFFAOYSA-N
XLogP1.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.87
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]thiomorpholine-4-carboximidamide
CID 111801004
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801615
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111068160
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111802149
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111049744
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111546440
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[2-(7-methyl-1H-indol-3-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111808934

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide (CID 111801624) is N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide is N/C(=N\CCc1ccc(F)cc1F)N1CCSCC1.
What is the InChIKey of N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is VWDKTDURNKKLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3S/c14-11-2-1-10(12(15)9-11)3-4-17-13(16)18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17).
What are the key properties of N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide?
N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 285.36 g/mol, XLogP of 1.87, 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-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111801624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).