methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C17H12F3N3O3S — CID 169361256

IUPACmethyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCO2)NC#N
InChIInChI=1S/C17H12F3N3O3S/c1-27-16(22-8-21)23-12-6-10(17(18,19)20)2-4-13(12)26-11-3-5-14-15(7-11)25-9-24-14/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXUJWZBXFWATWPE-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.65
Rot. Bonds3

About methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169361256) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169361256
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Namemethyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCO2)NC#N
InChIInChI=1S/C17H12F3N3O3S/c1-27-16(22-8-21)23-12-6-10(17(18,19)20)2-4-13(12)26-11-3-5-14-15(7-11)25-9-24-14/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXUJWZBXFWATWPE-UHFFFAOYSA-N
XLogP4.65
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 169361256) is methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCO2)NC#N.
What is the InChIKey of methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is XUJWZBXFWATWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-27-16(22-8-21)23-12-6-10(17(18,19)20)2-4-13(12)26-11-3-5-14-15(7-11)25-9-24-14/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 395.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).