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

C16H24FN3S — CID 109484698

IUPAC2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(F)cc2)CCS1
InChIInChI=1S/C16H24FN3S/c1-3-15-12-20(10-11-21-15)16(18-2)19-9-8-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyRRGHAZUSOXDDMV-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.77
Rot. Bonds4

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

2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109484698) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109484698
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(F)cc2)CCS1
InChIInChI=1S/C16H24FN3S/c1-3-15-12-20(10-11-21-15)16(18-2)19-9-8-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyRRGHAZUSOXDDMV-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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Related Compounds

4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
1-Cyano-3-[2-[(3,4-difluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168272213
1-Cyano-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168275345
1-Cyano-3-[2-[2-(3-fluorophenyl)ethylsulfanyl]ethyl]-2-methylguanidine
CID 168276527
1-Cyano-3-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168280479
1-Cyano-3-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168287024
2-(4-Fluorophenyl)thiomorpholine
CID 3696518
2-(2-Fluorophenyl)-2-propylthiomorpholine
CID 67818605
4-[(2R)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]-2,2-dimethylthiomorpholine
CID 69138154
2-(2-Fluorophenyl)thiomorpholine
CID 82076203
3-[(3-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312288
3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312422

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109484698) is 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2ccc(F)cc2)CCS1.
What is the InChIKey of 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is RRGHAZUSOXDDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-3-15-12-20(10-11-21-15)16(18-2)19-9-8-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[2-(4-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-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109484698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).