3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide

C9H16F3N3O2S2 — CID 103370778

IUPAC3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCSCC1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2S2/c1-19(16,17)7-5-18-3-2-15(7)4-6(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyQVDUELAOPHUDRV-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.52
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide (PubChem CID 103370778) has the molecular formula C9H16F3N3O2S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide
PubChem CID103370778
Molecular FormulaC9H16F3N3O2S2
Molecular Weight319.37 g/mol
Exact Mass319.06
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCSCC1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2S2/c1-19(16,17)7-5-18-3-2-15(7)4-6(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyQVDUELAOPHUDRV-UHFFFAOYSA-N
XLogP0.52
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide (CID 103370778) is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCSCC1S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide?
The InChIKey is QVDUELAOPHUDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S2/c1-19(16,17)7-5-18-3-2-15(7)4-6(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide has a molecular weight of 319.37 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide is sourced from PubChem (CID 103370778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).