methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate

C11H9F4N3S — CID 169362061

IUPACmethyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(C(F)(F)F)cc1F)NC#N
InChIInChI=1S/C11H9F4N3S/c1-6-3-9(18-10(19-2)17-5-16)8(12)4-7(6)11(13,14)15/h3-4H,1-2H3,(H,17,18)
InChIKeyMEXQHNMBWVQMAQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.57
Rot. Bonds1

About methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 169362061) has the molecular formula C11H9F4N3S and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID169362061
Molecular FormulaC11H9F4N3S
Molecular Weight291.27 g/mol
Exact Mass291.05
IUPAC Namemethyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(C(F)(F)F)cc1F)NC#N
InChIInChI=1S/C11H9F4N3S/c1-6-3-9(18-10(19-2)17-5-16)8(12)4-7(6)11(13,14)15/h3-4H,1-2H3,(H,17,18)
InChIKeyMEXQHNMBWVQMAQ-UHFFFAOYSA-N
XLogP3.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate (CID 169362061) is methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate is CS/C(=N\c1cc(C)c(C(F)(F)F)cc1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is MEXQHNMBWVQMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3S/c1-6-3-9(18-10(19-2)17-5-16)8(12)4-7(6)11(13,14)15/h3-4H,1-2H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 291.27 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).