methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate

C11H9F4N3OS — CID 169362629

IUPACmethyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1OC(F)(F)C(F)F)NC#N
InChIInChI=1S/C11H9F4N3OS/c1-20-10(17-6-16)18-7-4-2-3-5-8(7)19-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,18)
InChIKeyMEXCVXFXADUHKP-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.34
Rot. Bonds4

About methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate (PubChem CID 169362629) has the molecular formula C11H9F4N3OS and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
PubChem CID169362629
Molecular FormulaC11H9F4N3OS
Molecular Weight307.27 g/mol
Exact Mass307.04
IUPAC Namemethyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1OC(F)(F)C(F)F)NC#N
InChIInChI=1S/C11H9F4N3OS/c1-20-10(17-6-16)18-7-4-2-3-5-8(7)19-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,18)
InChIKeyMEXCVXFXADUHKP-UHFFFAOYSA-N
XLogP3.34
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate (CID 169362629) is methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1OC(F)(F)C(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate?
The InChIKey is MEXCVXFXADUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3OS/c1-20-10(17-6-16)18-7-4-2-3-5-8(7)19-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate has a molecular weight of 307.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169362629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).