N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

C16H23F2N3S — CID 109485666

IUPACN-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2cccc(F)c2F)CCS1
InChIInChI=1S/C16H23F2N3S/c1-3-13-11-21(9-10-22-13)16(19-2)20-8-7-12-5-4-6-14(17)15(12)18/h4-6,13H,3,7-11H2,1-2H3,(H,19,20)
InChIKeyKMMMSVHPBOLNEQ-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.91
Rot. Bonds4

About N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109485666) has the molecular formula C16H23F2N3S and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109485666
Molecular FormulaC16H23F2N3S
Molecular Weight327.44 g/mol
Exact Mass327.16
IUPAC NameN-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2cccc(F)c2F)CCS1
InChIInChI=1S/C16H23F2N3S/c1-3-13-11-21(9-10-22-13)16(19-2)20-8-7-12-5-4-6-14(17)15(12)18/h4-6,13H,3,7-11H2,1-2H3,(H,19,20)
InChIKeyKMMMSVHPBOLNEQ-UHFFFAOYSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109485666) is N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2cccc(F)c2F)CCS1.
What is the InChIKey of N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is KMMMSVHPBOLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3S/c1-3-13-11-21(9-10-22-13)16(19-2)20-8-7-12-5-4-6-14(17)15(12)18/h4-6,13H,3,7-11H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 327.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).