N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

C17H23F2N3S — CID 109485692

IUPACN-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NC2CC2c2c(F)cccc2F)CCS1
InChIInChI=1S/C17H23F2N3S/c1-3-11-10-22(7-8-23-11)17(20-2)21-15-9-12(15)16-13(18)5-4-6-14(16)19/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyXCMPTOHWNFJRCQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.22
Rot. Bonds3

About N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109485692) has the molecular formula C17H23F2N3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109485692
Molecular FormulaC17H23F2N3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NC2CC2c2c(F)cccc2F)CCS1
InChIInChI=1S/C17H23F2N3S/c1-3-11-10-22(7-8-23-11)17(20-2)21-15-9-12(15)16-13(18)5-4-6-14(16)19/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyXCMPTOHWNFJRCQ-UHFFFAOYSA-N
XLogP3.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.22
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-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109485692) is N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NC2CC2c2c(F)cccc2F)CCS1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is XCMPTOHWNFJRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3S/c1-3-11-10-22(7-8-23-11)17(20-2)21-15-9-12(15)16-13(18)5-4-6-14(16)19/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 339.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)cyclopropyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).