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

C16H23F2N3S — CID 109486070

IUPACN-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(F)cc2F)CCS1
InChIInChI=1S/C16H23F2N3S/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-4-5-13(17)10-15(12)18/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyVUFDOOMLAUFJCR-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.91
Rot. Bonds4

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

N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109486070) has the molecular formula C16H23F2N3S and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109486070
Molecular FormulaC16H23F2N3S
Molecular Weight327.44 g/mol
Exact Mass327.16
IUPAC NameN-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(F)cc2F)CCS1
InChIInChI=1S/C16H23F2N3S/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-4-5-13(17)10-15(12)18/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyVUFDOOMLAUFJCR-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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Related Compounds

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
1-Cyano-3-[2-[(3,5-difluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168291496
2-(2,3,4-Trifluorophenyl)thiomorpholine
CID 67103593
4-[(2R)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]-2,2-dimethylthiomorpholine
CID 69138154
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
3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312423
5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane
CID 144911708

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109486070) is N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2ccc(F)cc2F)CCS1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is VUFDOOMLAUFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3S/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-4-5-13(17)10-15(12)18/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[2-(2,4-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-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).