methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate

C9H8F4N2S — CID 143864607

IUPACmethyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2S/c1-16-8(14)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15)
InChIKeyDCWTWLYODFEFPV-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.15
Rot. Bonds1

About methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate

methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 143864607) has the molecular formula C9H8F4N2S and a molecular weight of 252.24 g/mol. Its IUPAC name is methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID143864607
Molecular FormulaC9H8F4N2S
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Namemethyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2S/c1-16-8(14)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15)
InChIKeyDCWTWLYODFEFPV-UHFFFAOYSA-N
XLogP3.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate (CID 143864607) is methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate is CS/C(N)=N\c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is DCWTWLYODFEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2S/c1-16-8(14)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15).
What are the key properties of methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 252.24 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 143864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).