5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione

C13H17FN2OS — CID 76688667

IUPAC5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione
SMILESCC1(C)OCC(=S)NC1(C)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2OS/c1-12(2)13(3,16-11(18)7-17-12)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyUCSBPWCPGKUYDM-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.35
Rot. Bonds1

About 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione

5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione (PubChem CID 76688667) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione.

Molecular Properties

Compound Name5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione
PubChem CID76688667
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione
SMILESCC1(C)OCC(=S)NC1(C)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2OS/c1-12(2)13(3,16-11(18)7-17-12)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyUCSBPWCPGKUYDM-UHFFFAOYSA-N
XLogP2.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione?
The IUPAC name of 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione (CID 76688667) is 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione.
What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione?
The canonical SMILES for 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione is CC1(C)OCC(=S)NC1(C)c1cc(N)ccc1F.
What is the InChIKey of 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione?
The InChIKey is UCSBPWCPGKUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-12(2)13(3,16-11(18)7-17-12)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H,16,18).
What are the key properties of 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione?
5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione has a molecular weight of 268.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-fluorophenyl)-5,6,6-trimethylmorpholine-3-thione is sourced from PubChem (CID 76688667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).