methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C18H15ClF3N3OS — CID 169360631

IUPACmethyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)ccc1Oc1cc(C)c(Cl)c(C)c1)NC#N
InChIInChI=1S/C18H15ClF3N3OS/c1-10-6-13(7-11(2)16(10)19)26-15-5-4-12(18(20,21)22)8-14(15)25-17(27-3)24-9-23/h4-8H,1-3H3,(H,24,25)
InChIKeyVBTIFGVRCWYPOR-UHFFFAOYSA-N
MW413.85 g/mol
LogP6.19
Rot. Bonds3

About methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360631) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169360631
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Namemethyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)ccc1Oc1cc(C)c(Cl)c(C)c1)NC#N
InChIInChI=1S/C18H15ClF3N3OS/c1-10-6-13(7-11(2)16(10)19)26-15-5-4-12(18(20,21)22)8-14(15)25-17(27-3)24-9-23/h4-8H,1-3H3,(H,24,25)
InChIKeyVBTIFGVRCWYPOR-UHFFFAOYSA-N
XLogP6.19
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 169360631) is methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C(F)(F)F)ccc1Oc1cc(C)c(Cl)c(C)c1)NC#N.
What is the InChIKey of methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is VBTIFGVRCWYPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-10-6-13(7-11(2)16(10)19)26-15-5-4-12(18(20,21)22)8-14(15)25-17(27-3)24-9-23/h4-8H,1-3H3,(H,24,25).
What are the key properties of methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 413.85 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).