5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione

C13H15FN2OS — CID 58155241

IUPAC5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione
SMILESNc1ccc(F)c(C2(C3CC3)COCC(=S)N2)c1
InChIInChI=1S/C13H15FN2OS/c14-11-4-3-9(15)5-10(11)13(8-1-2-8)7-17-6-12(18)16-13/h3-5,8H,1-2,6-7,15H2,(H,16,18)
InChIKeyJNDPIHVYSSNQSN-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.96
Rot. Bonds2

About 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione

5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione (PubChem CID 58155241) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione.

Molecular Properties

Compound Name5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione
PubChem CID58155241
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione
SMILESNc1ccc(F)c(C2(C3CC3)COCC(=S)N2)c1
InChIInChI=1S/C13H15FN2OS/c14-11-4-3-9(15)5-10(11)13(8-1-2-8)7-17-6-12(18)16-13/h3-5,8H,1-2,6-7,15H2,(H,16,18)
InChIKeyJNDPIHVYSSNQSN-UHFFFAOYSA-N
XLogP1.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.96
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-cyclopropylmorpholine-3-thione?
The IUPAC name of 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione (CID 58155241) is 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione.
What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione?
The canonical SMILES for 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione is Nc1ccc(F)c(C2(C3CC3)COCC(=S)N2)c1.
What is the InChIKey of 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione?
The InChIKey is JNDPIHVYSSNQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c14-11-4-3-9(15)5-10(11)13(8-1-2-8)7-17-6-12(18)16-13/h3-5,8H,1-2,6-7,15H2,(H,16,18).
What are the key properties of 5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione?
5-(5-amino-2-fluorophenyl)-5-cyclopropylmorpholine-3-thione has a molecular weight of 266.34 g/mol, XLogP of 1.96, 2 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-cyclopropylmorpholine-3-thione is sourced from PubChem (CID 58155241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).