methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate

C12H12FN3O2S — CID 169360906

IUPACmethyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OC1COC1)NC#N
InChIInChI=1S/C12H12FN3O2S/c1-19-12(15-7-14)16-10-4-8(13)2-3-11(10)18-9-5-17-6-9/h2-4,9H,5-6H2,1H3,(H,15,16)
InChIKeyREJXWFOQVUEKBQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.02
Rot. Bonds3

About methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate (PubChem CID 169360906) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate
PubChem CID169360906
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Namemethyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OC1COC1)NC#N
InChIInChI=1S/C12H12FN3O2S/c1-19-12(15-7-14)16-10-4-8(13)2-3-11(10)18-9-5-17-6-9/h2-4,9H,5-6H2,1H3,(H,15,16)
InChIKeyREJXWFOQVUEKBQ-UHFFFAOYSA-N
XLogP2.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate (CID 169360906) is methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate is CS/C(=N\c1cc(F)ccc1OC1COC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate?
The InChIKey is REJXWFOQVUEKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-19-12(15-7-14)16-10-4-8(13)2-3-11(10)18-9-5-17-6-9/h2-4,9H,5-6H2,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate has a molecular weight of 281.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169360906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).