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

C16H23F2N3S — CID 109488434

IUPACN-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCc1cccc(F)c1F)N1CCSC(C)(C)C1
InChIInChI=1S/C16H23F2N3S/c1-16(2)11-21(9-10-22-16)15(19-3)20-8-7-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3,(H,19,20)
InChIKeyZEBNCNMXMQGLSO-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.91
Rot. Bonds3

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

N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109488434) has the molecular formula C16H23F2N3S and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109488434
Molecular FormulaC16H23F2N3S
Molecular Weight327.44 g/mol
Exact Mass327.16
IUPAC NameN-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCc1cccc(F)c1F)N1CCSC(C)(C)C1
InChIInChI=1S/C16H23F2N3S/c1-16(2)11-21(9-10-22-16)15(19-3)20-8-7-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3,(H,19,20)
InChIKeyZEBNCNMXMQGLSO-UHFFFAOYSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

CID 168272213
CID 168272213
CID 168276527
CID 168276527
CID 69138154
CID 69138154
CID 129312423
CID 129312423
CID 144911708
CID 144911708
CID 170192403
CID 170192403
CID 175952160
CID 175952160
CID 11427706
CID 11427706
CID 11772081
CID 11772081
CID 29068096
CID 29068096
CID 29068156
CID 29068156
CID 43439692
CID 43439692

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109488434) is N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCCc1cccc(F)c1F)N1CCSC(C)(C)C1.
What is the InChIKey of N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is ZEBNCNMXMQGLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3S/c1-16(2)11-21(9-10-22-16)15(19-3)20-8-7-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3,(H,19,20).
What are the key properties of N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 327.44 g/mol, XLogP of 2.91, 3 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]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).