O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate

C14H13FN2O3S — CID 59940612

IUPACO-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=S)OCC)cc21
InChIInChI=1S/C14H13FN2O3S/c1-3-5-17-11-7-10(16-14(21)19-4-2)9(15)6-12(11)20-8-13(17)18/h1,6-7H,4-5,8H2,2H3,(H,16,21)
InChIKeyONGGHRZTPLWWEF-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.92
Rot. Bonds3

About O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate

O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate (PubChem CID 59940612) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
PubChem CID59940612
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC NameO-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=S)OCC)cc21
InChIInChI=1S/C14H13FN2O3S/c1-3-5-17-11-7-10(16-14(21)19-4-2)9(15)6-12(11)20-8-13(17)18/h1,6-7H,4-5,8H2,2H3,(H,16,21)
InChIKeyONGGHRZTPLWWEF-UHFFFAOYSA-N
XLogP1.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate?
The IUPAC name of O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate (CID 59940612) is O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate.
What is the SMILES notation for O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate?
The canonical SMILES for O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate is C#CCN1C(=O)COc2cc(F)c(NC(=S)OCC)cc21.
What is the InChIKey of O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate?
The InChIKey is ONGGHRZTPLWWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-3-5-17-11-7-10(16-14(21)19-4-2)9(15)6-12(11)20-8-13(17)18/h1,6-7H,4-5,8H2,2H3,(H,16,21).
What are the key properties of O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate?
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate has a molecular weight of 308.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate is sourced from PubChem (CID 59940612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).