5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione

C14H19FN2OS — CID 76831109

IUPAC5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)CC(C)(c2cc(N)ccc2F)NC(=S)CO1
InChIInChI=1S/C14H19FN2OS/c1-13(2)8-14(3,17-12(19)7-18-13)10-6-9(16)4-5-11(10)15/h4-6H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyRPIWKNNCFAXPGK-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.74
Rot. Bonds1

About 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione

5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 76831109) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID76831109
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)CC(C)(c2cc(N)ccc2F)NC(=S)CO1
InChIInChI=1S/C14H19FN2OS/c1-13(2)8-14(3,17-12(19)7-18-13)10-6-9(16)4-5-11(10)15/h4-6H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyRPIWKNNCFAXPGK-UHFFFAOYSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.74
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)-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 76831109) is 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)CC(C)(c2cc(N)ccc2F)NC(=S)CO1.
What is the InChIKey of 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is RPIWKNNCFAXPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-13(2)8-14(3,17-12(19)7-18-13)10-6-9(16)4-5-11(10)15/h4-6H,7-8,16H2,1-3H3,(H,17,19).
What are the key properties of 5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione?
5-(5-amino-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 282.38 g/mol, XLogP of 2.74, 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)-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 76831109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).