2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H18F3N3OS — CID 103369446

IUPAC2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC1CN(CC(C(N)=NO)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H18F3N3OS/c1-6-3-16(4-7(2)18-6)5-8(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15)
InChIKeyRCNIVODDEUDHQG-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.74
Rot. Bonds3

About 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369446) has the molecular formula C10H18F3N3OS and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369446
Molecular FormulaC10H18F3N3OS
Molecular Weight285.34 g/mol
Exact Mass285.11
IUPAC Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC1CN(CC(C(N)=NO)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H18F3N3OS/c1-6-3-16(4-7(2)18-6)5-8(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15)
InChIKeyRCNIVODDEUDHQG-UHFFFAOYSA-N
XLogP1.74
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369446) is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC1CN(CC(C(N)=NO)C(F)(F)F)CC(C)S1.
What is the InChIKey of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is RCNIVODDEUDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3OS/c1-6-3-16(4-7(2)18-6)5-8(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 285.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).