methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate

C14H16FN3O2S — CID 169362581

IUPACmethyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1OC1CCOCC1)NC#N
InChIInChI=1S/C14H16FN3O2S/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)20-10-5-7-19-8-6-10/h2-4,10H,5-8H2,1H3,(H,17,18)
InChIKeyUPPZTMVLMIFTSX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.80
Rot. Bonds3

About methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate (PubChem CID 169362581) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
PubChem CID169362581
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Namemethyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1OC1CCOCC1)NC#N
InChIInChI=1S/C14H16FN3O2S/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)20-10-5-7-19-8-6-10/h2-4,10H,5-8H2,1H3,(H,17,18)
InChIKeyUPPZTMVLMIFTSX-UHFFFAOYSA-N
XLogP2.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.80
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'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate (CID 169362581) is methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate is CS/C(=N\c1c(F)cccc1OC1CCOCC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate?
The InChIKey is UPPZTMVLMIFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)20-10-5-7-19-8-6-10/h2-4,10H,5-8H2,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate has a molecular weight of 309.37 g/mol, XLogP of 2.80, 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'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169362581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).