2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide

C16H24FN3S — CID 109486582

IUPAC2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccccc2F)CCS1
InChIInChI=1S/C16H24FN3S/c1-3-14-12-20(10-11-21-14)16(18-2)19-9-8-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyDHRNXNCUIFRYFR-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.77
Rot. Bonds4

About 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide

2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109486582) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109486582
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccccc2F)CCS1
InChIInChI=1S/C16H24FN3S/c1-3-14-12-20(10-11-21-14)16(18-2)19-9-8-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyDHRNXNCUIFRYFR-UHFFFAOYSA-N
XLogP2.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.77
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 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109486582) is 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2ccccc2F)CCS1.
What is the InChIKey of 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is DHRNXNCUIFRYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-3-14-12-20(10-11-21-14)16(18-2)19-9-8-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 309.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).