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

C10H7F4N3S2 — CID 169364190

IUPACmethyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(SC(F)(F)F)cc1F)NC#N
InChIInChI=1S/C10H7F4N3S2/c1-18-9(16-5-15)17-8-3-2-6(4-7(8)11)19-10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyFWQLFVIAGJCTQA-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.86
Rot. Bonds2

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

methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate (PubChem CID 169364190) has the molecular formula C10H7F4N3S2 and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
PubChem CID169364190
Molecular FormulaC10H7F4N3S2
Molecular Weight309.31 g/mol
Exact Mass309.00
IUPAC Namemethyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(SC(F)(F)F)cc1F)NC#N
InChIInChI=1S/C10H7F4N3S2/c1-18-9(16-5-15)17-8-3-2-6(4-7(8)11)19-10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyFWQLFVIAGJCTQA-UHFFFAOYSA-N
XLogP3.86
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.86
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-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate (CID 169364190) is methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(SC(F)(F)F)cc1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate?
The InChIKey is FWQLFVIAGJCTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3S2/c1-18-9(16-5-15)17-8-3-2-6(4-7(8)11)19-10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate has a molecular weight of 309.31 g/mol, XLogP of 3.86, 2 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-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).