2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide

C18H23FN2O2S — CID 19912071

IUPAC2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCOc1cccc(F)c1C(=S)Nc1cc(C(C)(CC)CC)no1
InChIInChI=1S/C18H23FN2O2S/c1-5-18(4,6-2)14-11-15(23-21-14)20-17(24)16-12(19)9-8-10-13(16)22-7-3/h8-11H,5-7H2,1-4H3,(H,20,24)
InChIKeyFGTKYVQDUMBADT-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.08
Rot. Bonds7

About 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide

2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide (PubChem CID 19912071) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
PubChem CID19912071
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCOc1cccc(F)c1C(=S)Nc1cc(C(C)(CC)CC)no1
InChIInChI=1S/C18H23FN2O2S/c1-5-18(4,6-2)14-11-15(23-21-14)20-17(24)16-12(19)9-8-10-13(16)22-7-3/h8-11H,5-7H2,1-4H3,(H,20,24)
InChIKeyFGTKYVQDUMBADT-UHFFFAOYSA-N
XLogP5.08
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The IUPAC name of 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide (CID 19912071) is 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide.
What is the SMILES notation for 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The canonical SMILES for 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide is CCOc1cccc(F)c1C(=S)Nc1cc(C(C)(CC)CC)no1.
What is the InChIKey of 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The InChIKey is FGTKYVQDUMBADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-5-18(4,6-2)14-11-15(23-21-14)20-17(24)16-12(19)9-8-10-13(16)22-7-3/h8-11H,5-7H2,1-4H3,(H,20,24).
What are the key properties of 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide has a molecular weight of 350.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-fluoro-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzenecarbothioamide is sourced from PubChem (CID 19912071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).